untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C22H18N4OS

>  <MolWeight> (1)
386.46952

>  <Cat> (1)
S1005

>  <Name> (1)
Axitinib (AG 013736)

>  <Synonyms> (1)
AG 013736

>  <Target> (1)
c-Kit,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
319460-85-0

>  <URL> (1)
http://selleckchem.com/products/Axitinib.html

$$$$
azd6244.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C17H15BrClFN4O3

>  <MolWeight> (2)
457.6814032

>  <Cat> (2)
S1008

>  <Name> (2)
Selumetinib (AZD6244)

>  <Synonyms> (2)
ARRY-142886

>  <Target> (2)
Apoptosis related,MEK

>  <Form> (2)
free base

>  <CAS> (2)
606143-52-6

>  <URL> (2)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C31H33N5O4

>  <MolWeight> (3)
539.62482

>  <Cat> (3)
S1010

>  <Name> (3)
Nintedanib (BIBF 1120)

>  <Synonyms> (3)
Intedanib, Vargatef, Ofev

>  <Target> (3)
FGFR,PDGFR,Src,VEGFR

>  <Form> (3)
free base

>  <CAS> (3)
656247-17-5

>  <URL> (3)
http://selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C19H25BN4O4

>  <MolWeight> (4)
384.2372

>  <Cat> (4)
S1013

>  <Name> (4)
Bortezomib (PS-341)

>  <Synonyms> (4)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (4)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (4)
Free Base

>  <CAS> (4)
179324-69-7

>  <URL> (4)
http://selleckchem.com/products/Bortezomib.html

$$$$
Dasatinib.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C22H26ClN7O2S

>  <MolWeight> (5)
488.00554

>  <Cat> (5)
S1021

>  <Name> (5)
Dasatinib (BMS-354825)

>  <Synonyms> (5)
BMS-354825

>  <Target> (5)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (5)
free base

>  <CAS> (5)
302962-49-8

>  <URL> (5)
http://selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C53H84NO14P

>  <MolWeight> (6)
990.206121

>  <Cat> (6)
S1022

>  <Name> (6)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (6)
AP23573

>  <Target> (6)
FKBP,mTOR

>  <Form> (6)
free base

>  <CAS> (6)
572924-54-0

>  <URL> (6)
http://selleckchem.com/products/Deforolimus.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C22H24ClFN4O3

>  <MolWeight> (7)
446.9023632

>  <Cat> (7)
S1025

>  <Name> (7)
Gefitinib (ZD1839)

>  <Synonyms> (7)
Iressa,ZD1839

>  <Target> (7)
Apoptosis related,Autophagy,EGFR

>  <Form> (7)
free base

>  <CAS> (7)
184475-35-2

>  <URL> (7)
http://selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (8)
8

>  <Formula> (8)
C30H35N7O4S

>  <MolWeight> (8)
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>  <Cat> (8)
S1026

>  <Name> (8)
Imatinib (STI571) Mesylate

>  <Synonyms> (8)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (8)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (8)
Mesylate

>  <CAS> (8)
220127-57-1

>  <URL> (8)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C43H42ClFN4O10S3

>  <MolWeight> (9)
925.4607832

>  <Cat> (9)
S1028

>  <Name> (9)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (9)
GW-572016

>  <Target> (9)
EGFR,HER2

>  <Form> (9)
Ditosylat

>  <CAS> (9)
388082-77-7

>  <URL> (9)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C13H13N3O3

>  <MolWeight> (10)
259.26062

>  <Cat> (10)
S1029

>  <Name> (10)
Lenalidomide (CC-5013)

>  <Synonyms> (10)
CC-5013

>  <Target> (10)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (10)
free base

>  <CAS> (10)
191732-72-6

>  <URL> (10)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C21H23N3O2

>  <MolWeight> (11)
349.42622

>  <Cat> (11)
S1030

>  <Name> (11)
Panobinostat (LBH589)

>  <Synonyms> (11)
NVP-LBH589

>  <Target> (11)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (11)
Free Base

>  <CAS> (11)
404950-80-7

>  <URL> (11)
http://selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C28H22F3N7O

>  <MolWeight> (12)
529.5157896

>  <Cat> (12)
S1033

>  <Name> (12)
Nilotinib (AMN-107)

>  <Synonyms> (12)
AMN-107

>  <Target> (12)
AMPK,Autophagy,Bcr-Abl

>  <Form> (12)
free base

>  <CAS> (12)
641571-10-0

>  <URL> (12)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C21H24ClN7O2S

>  <MolWeight> (13)
473.97896

>  <Cat> (13)
S1035

>  <Name> (13)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (13)
GW786034 HCl

>  <Target> (13)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (13)
Hydrochloride

>  <CAS> (13)
635702-64-6

>  <URL> (13)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
RAPAMYCIN.cdx
csChFnd80/04022413422D

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   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 24  1  0  0  0  0
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 31 25  1  0  0  0  0
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 41 35  1  0  0  0  0
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 40 44  1  6  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
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 23 58  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C51H79NO13

>  <MolWeight> (14)
914.17186

>  <Cat> (14)
S1039

>  <Name> (14)
Rapamycin (AY-22989)

>  <Synonyms> (14)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (14)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (14)
free base

>  <CAS> (14)
53123-88-9

>  <URL> (14)
http://selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/04022413422D

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    7.6412   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4783   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3197   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8988  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3905  -15.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C28H24ClF3N4O6S

>  <MolWeight> (15)
637.0265696

>  <Cat> (15)
S1040

>  <Name> (15)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (15)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (15)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (15)
Tosylate

>  <CAS> (15)
475207-59-1

>  <URL> (15)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$

csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.0124   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -10.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -9.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -6.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2140  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -11.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6389  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4265  -13.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C26H33FN4O7

>  <MolWeight> (16)
532.5612232

>  <Cat> (16)
S1042

>  <Name> (16)
Sunitinib (SU11248) malate

>  <Synonyms> (16)
N/A

>  <Target> (16)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (16)
Malate

>  <CAS> (16)
341031-54-7

>  <URL> (16)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C14H20N2O3

>  <MolWeight> (17)
264.3202

>  <Cat> (17)
S1047

>  <Name> (17)
Vorinostat (SAHA)

>  <Synonyms> (17)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (17)
Autophagy,HDAC,HPV

>  <Form> (17)
free base

>  <CAS> (17)
149647-78-9

>  <URL> (17)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (18)
18

>  <Formula> (18)
C21H20N4O3

>  <MolWeight> (18)
376.4085

>  <Cat> (18)
S1053

>  <Name> (18)
Entinostat (MS-275)

>  <Synonyms> (18)
SNDX-275

>  <Target> (18)
Apoptosis related,Autophagy,HDAC

>  <Form> (18)
free base

>  <CAS> (18)
209783-80-2

>  <URL> (18)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (19)
19

>  <Formula> (19)
C32H29N5O2

>  <MolWeight> (19)
515.60496

>  <Cat> (19)
S1055

>  <Name> (19)
Enzastaurin (LY317615)

>  <Synonyms> (19)
N/A

>  <Target> (19)
PKC

>  <Form> (19)
free base

>  <CAS> (19)
170364-57-5

>  <URL> (19)
http://selleckchem.com/products/Enzastaurin.html

$$$$
AZD2281.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C24H23FN4O3

>  <MolWeight> (20)
434.4628232

>  <Cat> (20)
S1060

>  <Name> (20)
Olaparib (AZD2281)

>  <Synonyms> (20)
Ku-0059436

>  <Target> (20)
Autophagy,Mitophagy,PARP

>  <Form> (20)
free base

>  <CAS> (20)
763113-22-0

>  <URL> (20)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H30N6OS

>  <MolWeight> (21)
498.6424

>  <Cat> (21)
S1064

>  <Name> (21)
Masitinib (AB1010)

>  <Synonyms> (21)
N/A

>  <Target> (21)
c-Kit,PDGFR

>  <Form> (21)
free base

>  <CAS> (21)
790299-79-5

>  <URL> (21)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C19H14Cl2N2O3S

>  <MolWeight> (22)
421.29706

>  <Cat> (22)
S1082

>  <Name> (22)
Vismodegib (GDC-0449)

>  <Synonyms> (22)
GDC-0449

>  <Target> (22)
Hedgehog/Smoothened

>  <Form> (22)
free base

>  <CAS> (22)
879085-55-9

>  <URL> (22)
http://selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C15H14N2O4S

>  <MolWeight> (23)
318.34766

>  <Cat> (23)
S1085

>  <Name> (23)
Belinostat (PXD101)

>  <Synonyms> (23)
PXD101,NSC726630, PX-105684

>  <Target> (23)
Autophagy,HDAC

>  <Form> (23)
free base

>  <CAS> (23)
866323-14-0

>  <URL> (23)
http://selleckchem.com/products/Belinostat.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C19H21FN3O5P

>  <MolWeight> (24)
421.3593042

>  <Cat> (24)
S1098

>  <Name> (24)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (24)
PF-01367338

>  <Target> (24)
PARP

>  <Form> (24)
Phosphate

>  <CAS> (24)
459868-92-9

>  <URL> (24)
http://selleckchem.com/products/AG-014699.html

$$$$
Everolimus.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C53H83NO14

>  <MolWeight> (25)
958.22442

>  <Cat> (25)
S1120

>  <Name> (25)
Everolimus (RAD001)

>  <Synonyms> (25)
RAD001,SDZ-RAD, Afinitor

>  <Target> (25)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (25)
free base

>  <CAS> (25)
159351-69-6

>  <URL> (25)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
XL-184 free base.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (26)
26

>  <Formula> (26)
C28H24FN3O5

>  <MolWeight> (26)
501.5056632

>  <Cat> (26)
S1119

>  <Name> (26)
Cabozantinib (BMS-907351)

>  <Synonyms> (26)
XL184,BMS-907351

>  <Target> (26)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (26)
Free Base

>  <CAS> (26)
849217-68-1

>  <URL> (26)
http://selleckchem.com/products/XL184.html

$$$$
Malotilate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C12H16O4S2

>  <MolWeight> (27)
288.38304

>  <Cat> (27)
S1137

>  <Name> (27)
Malotilate

>  <Synonyms> (27)
NKK105

>  <Target> (27)
Lipoxygenase

>  <Form> (27)
free base

>  <CAS> (27)
59937-28-9

>  <URL> (27)
http://selleckchem.com/products/Malotilate.html

$$$$
VX770.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C24H28N2O3

>  <MolWeight> (28)
392.49072

>  <Cat> (28)
S1144

>  <Name> (28)
Ivacaftor (VX-770)

>  <Synonyms> (28)
VX-770

>  <Target> (28)
CFTR

>  <Form> (28)
free base

>  <CAS> (28)
873054-44-5

>  <URL> (28)
http://selleckchem.com/products/VX-770.html

$$$$
Docetaxel.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (29)
29

>  <Formula> (29)
C43H53NO14

>  <MolWeight> (29)
807.87922

>  <Cat> (29)
S1148

>  <Name> (29)
Docetaxel (RP56976)

>  <Synonyms> (29)
NSC 628503,RP56976

>  <Target> (29)
Microtubule Associated

>  <Form> (29)
Free Base

>  <CAS> (29)
114977-28-5

>  <URL> (29)
http://selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (30)
30

>  <Formula> (30)
C47H51NO14

>  <MolWeight> (30)
853.90614

>  <Cat> (30)
S1150

>  <Name> (30)
Paclitaxel (NSC 125973)

>  <Synonyms> (30)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (30)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (30)
free base

>  <CAS> (30)
33069-62-4

>  <URL> (30)
http://selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
Capecitabine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C15H22FN3O6

>  <MolWeight> (31)
359.3500832

>  <Cat> (31)
S1156

>  <Name> (31)
Capecitabine?(RO 09-1978)

>  <Synonyms> (31)
RO 09-1978

>  <Target> (31)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (31)
free base

>  <CAS> (31)
154361-50-9

>  <URL> (31)
http://selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
BAY 73-4506.cdx
csChFnd80/04022413422D

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   13.3766   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    9.6587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5 11  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C21H15ClF4N4O3

>  <MolWeight> (32)
482.8154128

>  <Cat> (32)
S1178

>  <Name> (32)
Regorafenib (BAY 73-4506)

>  <Synonyms> (32)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (32)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (32)
free base

>  <CAS> (32)
755037-03-7

>  <URL> (32)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C35H46FN5O9S

>  <MolWeight> (33)
731.8312432

>  <Cat> (33)
S1183

>  <Name> (33)
Danoprevir (ITMN-191)

>  <Synonyms> (33)
RG7227

>  <Target> (33)
COVID-19,HCV Protease

>  <Form> (33)
free base

>  <CAS> (33)
850876-88-9

>  <URL> (33)
http://selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C37H48N6O5S2

>  <MolWeight> (34)
720.94422

>  <Cat> (34)
S1185

>  <Name> (34)
Ritonavir (ABT-538)

>  <Synonyms> (34)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (34)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (34)
free base

>  <CAS> (34)
155213-67-5

>  <URL> (34)
http://selleckchem.com/products/Ritonavir.html

$$$$
Aprepitant.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C23H21F7N4O3

>  <MolWeight> (35)
534.4266624

>  <Cat> (35)
S1189

>  <Name> (35)
Aprepitant (MK-0869)

>  <Synonyms> (35)
MK-0869, L-754030, Emend

>  <Target> (35)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (35)
free base

>  <CAS> (35)
170729-80-3

>  <URL> (35)
http://selleckchem.com/products/Aprepitant.html

$$$$
Fulvestrant.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C32H47F5O3S

>  <MolWeight> (36)
606.770796

>  <Cat> (36)
S1191

>  <Name> (36)
Fulvestrant (ICI-182780)

>  <Synonyms> (36)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (36)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (36)
free base

>  <CAS> (36)
129453-61-8

>  <URL> (36)
http://selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C21H22N4O6S

>  <MolWeight> (37)
458.48758

>  <Cat> (37)
S1192

>  <Name> (37)
Raltitrexed

>  <Synonyms> (37)
ZD-1694, ICI-D1694, D1694

>  <Target> (37)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (37)
free base

>  <CAS> (37)
112887-68-0

>  <URL> (37)
http://selleckchem.com/products/Raltitrexed.html

$$$$
Exemestane.cdx
csChFnd80/04022413422D

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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C20H24O2

>  <MolWeight> (38)
296.40336

>  <Cat> (38)
S1196

>  <Name> (38)
Exemestane (FCE 24304)

>  <Synonyms> (38)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (38)
Aromatase

>  <Form> (38)
free base

>  <CAS> (38)
107868-30-4

>  <URL> (38)
http://selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C10H12ClN5O3

>  <MolWeight> (39)
285.68698

>  <Cat> (39)
S1199

>  <Name> (39)
Cladribine (RWJ 26251)

>  <Synonyms> (39)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (39)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (39)
free base

>  <CAS> (39)
4291-63-8

>  <URL> (39)
http://selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C8H12N4O4

>  <MolWeight> (40)
228.20528

>  <Cat> (40)
S1200

>  <Name> (40)
Decitabine (NSC 127716)

>  <Synonyms> (40)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (40)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (40)
free base

>  <CAS> (40)
2353-33-5

>  <URL> (40)
http://selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C27H30F6N2O2

>  <MolWeight> (41)
528.5297192

>  <Cat> (41)
S1202

>  <Name> (41)
Dutasteride

>  <Synonyms> (41)
GI198745, GG-745

>  <Target> (41)
5-alpha Reductase

>  <Form> (41)
free base

>  <CAS> (41)
164656-23-9

>  <URL> (41)
http://selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C22H19ClN4O5

>  <MolWeight> (42)
454.86306

>  <Cat> (42)
S1207

>  <Name> (42)
Tivozanib (AV-951)

>  <Synonyms> (42)
KRN-951

>  <Target> (42)
c-Kit,PDGFR,VEGFR

>  <Form> (42)
free base

>  <CAS> (42)
475108-18-0

>  <URL> (42)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C27H30ClNO11

>  <MolWeight> (43)
579.9802

>  <Cat> (43)
S1208

>  <Name> (43)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (43)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (43)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (43)
Hydrochloride

>  <CAS> (43)
25316-40-9

>  <URL> (43)
http://selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C4H3FN2O2

>  <MolWeight> (44)
130.0772232

>  <Cat> (44)
S1209

>  <Name> (44)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (44)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (44)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (44)
free base

>  <CAS> (44)
51-21-8

>  <URL> (44)
http://selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C20H22N8O5

>  <MolWeight> (45)
454.43928

>  <Cat> (45)
S1210

>  <Name> (45)
Methotrexate (CL-14377)

>  <Synonyms> (45)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (45)
ADC Cytotoxin,DHFR

>  <Form> (45)
free base

>  <CAS> (45)
59-05-2

>  <URL> (45)
http://selleckchem.com/products/Abitrexate.html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C16H22Cl3N3O2

>  <MolWeight> (46)
394.72378

>  <Cat> (46)
S1212

>  <Name> (46)
Bendamustine (SDX105) HCl

>  <Synonyms> (46)
Cytostasane HCl

>  <Target> (46)
DNA/RNA Synthesis

>  <Form> (46)
Hydrochloride

>  <CAS> (46)
3543-75-7

>  <URL> (46)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C11H15N5O5

>  <MolWeight> (47)
297.2673

>  <Cat> (47)
S1213

>  <Name> (47)
Nelarabine

>  <Synonyms> (47)
506U78,Arranon

>  <Target> (47)
DNA/RNA Synthesis

>  <Form> (47)
free base

>  <CAS> (47)
121032-29-9

>  <URL> (47)
http://selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C10H11ClFN5O3

>  <MolWeight> (48)
303.6774432

>  <Cat> (48)
S1218

>  <Name> (48)
Clofarabine

>  <Synonyms> (48)
Clolar

>  <Target> (48)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (48)
free base

>  <CAS> (48)
123318-82-1

>  <URL> (48)
http://selleckchem.com/products/Clofarabine.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C11H17ClN4O4

>  <MolWeight> (49)
304.73008

>  <Cat> (49)
S1222

>  <Name> (49)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (49)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (49)
Topoisomerase

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
149003-01-0

>  <URL> (49)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C27H30ClNO11

>  <MolWeight> (50)
579.9802

>  <Cat> (50)
S1223

>  <Name> (50)
Epirubicin (IMI 28) HCl

>  <Synonyms> (50)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (50)
Apoptosis related,Topoisomerase

>  <Form> (50)
Hydrochloride

>  <CAS> (50)
56390-09-1

>  <URL> (50)
http://selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/04022413422D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C29H32O13

>  <MolWeight> (51)
588.55658

>  <Cat> (51)
S1225

>  <Name> (51)
Etoposide?(VP-16)

>  <Synonyms> (51)
VP-16213,Vepesid,VP-16

>  <Target> (51)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (51)
free base

>  <CAS> (51)
33419-42-0

>  <URL> (51)
http://selleckchem.com/products/Etopophos.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C28H28ClNO4S

>  <MolWeight> (52)
510.04422

>  <Cat> (52)
S1227

>  <Name> (52)
Raloxifene HCl

>  <Synonyms> (52)
LY156758 (Keoxifene) HCl

>  <Target> (52)
Estrogen/progestogen Receptor

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
82640-04-8

>  <URL> (52)
http://selleckchem.com/products/Evista.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C10H13FN5O7P

>  <MolWeight> (53)
365.2116842

>  <Cat> (53)
S1229

>  <Name> (53)
Fludarabine Phosphate

>  <Synonyms> (53)
F-ara-A (NSC 312887) Phosphate

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Phosphate

>  <CAS> (53)
75607-67-9

>  <URL> (53)
http://selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C23H24ClN3O5

>  <MolWeight> (54)
457.90676

>  <Cat> (54)
S1231

>  <Name> (54)
Topotecan (NSC609699) HCl

>  <Synonyms> (54)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (54)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (54)
Hydrochloride

>  <CAS> (54)
119413-54-6

>  <URL> (54)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C19H26O3

>  <MolWeight> (55)
302.40794

>  <Cat> (55)
S1233

>  <Name> (55)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (55)
NSC 659853, 2-ME2

>  <Target> (55)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (55)
free base

>  <CAS> (55)
362-07-2

>  <URL> (55)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C6H6N6O2

>  <MolWeight> (56)
194.15084

>  <Cat> (56)
S1237

>  <Name> (56)
Temozolomide (CCRG 81045)

>  <Synonyms> (56)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (56)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (56)
free base

>  <CAS> (56)
85622-93-1

>  <URL> (56)
http://selleckchem.com/products/Methazolastone.html

$$$$
Agomelatine.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C15H17NO2

>  <MolWeight> (57)
243.30098

>  <Cat> (57)
S1243

>  <Name> (57)
Agomelatine (S20098)

>  <Synonyms> (57)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (57)
5-HT Receptor

>  <Form> (57)
free base

>  <CAS> (57)
138112-76-2

>  <URL> (57)
http://selleckchem.com/products/Agomelatine.html

$$$$
leflunomide.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C12H9F3N2O2

>  <MolWeight> (58)
270.2072696

>  <Cat> (58)
S1247

>  <Name> (58)
Leflunomide (HWA486)

>  <Synonyms> (58)
HWA486, RS-34821, SU101, Arava

>  <Target> (58)
AhR,Dehydrogenase

>  <Form> (58)
free base

>  <CAS> (58)
75706-12-6

>  <URL> (58)
http://selleckchem.com/products/Leflunomide.html

$$$$
nepafenac.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C15H14N2O2

>  <MolWeight> (59)
254.28386

>  <Cat> (59)
S1255

>  <Name> (59)
Nepafenac

>  <Synonyms> (59)
AHR 9434, AL 6515

>  <Target> (59)
COX

>  <Form> (59)
free base

>  <CAS> (59)
78281-72-8

>  <URL> (59)
http://selleckchem.com/products/Nepafenac.html

$$$$
Posaconazole.cdx
csChFnd80/04022413422D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C37H42F2N8O4

>  <MolWeight> (60)
700.7773864

>  <Cat> (60)
S1257

>  <Name> (60)
Posaconazole (SCH 56592)

>  <Synonyms> (60)
SCH 56592,POS,Noxafil

>  <Target> (60)
P450 (e.g. CYP17)

>  <Form> (60)
free base

>  <CAS> (60)
171228-49-2

>  <URL> (60)
http://selleckchem.com/products/Posaconazole.html

$$$$
prasugrel.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C20H20FNO3S

>  <MolWeight> (61)
373.4411032

>  <Cat> (61)
S1258

>  <Name> (61)
Prasugrel

>  <Synonyms> (61)
Effient, Efient, Prasita,CS-747, LY640315,PCR 4099

>  <Target> (61)
P2 Receptor

>  <Form> (61)
Free Base

>  <CAS> (61)
150322-43-3

>  <URL> (61)
http://selleckchem.com/products/Prasugrel.html

$$$$
Ramelteon.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C16H21NO2

>  <MolWeight> (62)
259.34344

>  <Cat> (62)
S1259

>  <Name> (62)
Ramelteon

>  <Synonyms> (62)
TAK-375

>  <Target> (62)
MT Receptor

>  <Form> (62)
free base

>  <CAS> (62)
196597-26-9

>  <URL> (62)
http://selleckchem.com/products/Ramelteon.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C22H23ClF3N

>  <MolWeight> (63)
393.8729296

>  <Cat> (63)
S1260

>  <Name> (63)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (63)
Mimpara, Sensipar,AMG-073

>  <Target> (63)
CaSR

>  <Form> (63)
Hydrochloride

>  <CAS> (63)
364782-34-3

>  <URL> (63)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C17H14F3N3O2S

>  <MolWeight> (64)
381.3721696

>  <Cat> (64)
S1261

>  <Name> (64)
Celecoxib?(SC 58635)

>  <Synonyms> (64)
Celebrex, Celebra,SC 58635

>  <Target> (64)
COX

>  <Form> (64)
free base

>  <CAS> (64)
169590-42-5

>  <URL> (64)
http://selleckchem.com/products/Celecoxib.html

$$$$
PLX-4032.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C23H18ClF2N3O3S

>  <MolWeight> (65)
489.9221264

>  <Cat> (65)
S1267

>  <Name> (65)
Vemurafenib (PLX4032)

>  <Synonyms> (65)
RG7204, RO5185426,PLX4032

>  <Target> (65)
Autophagy,Raf

>  <Form> (65)
free base

>  <CAS> (65)
918504-65-1

>  <URL> (65)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/04022413422D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4686    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8935    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5223    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C28H28O3

>  <MolWeight> (66)
412.52012

>  <Cat> (66)
S1276

>  <Name> (66)
Adapalene

>  <Synonyms> (66)
CD-271

>  <Target> (66)
Retinoid Receptor

>  <Form> (66)
free base

>  <CAS> (66)
106685-40-9

>  <URL> (66)
http://selleckchem.com/products/Adapalene.html

$$$$
Altretamine.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C9H18N6

>  <MolWeight> (67)
210.27942

>  <Cat> (67)
S1278

>  <Name> (67)
Altretamine

>  <Synonyms> (67)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (67)
DNA alkylator

>  <Form> (67)
free base

>  <CAS> (67)
645-05-6

>  <URL> (67)
http://selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2  8  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C17H27N3O4S

>  <MolWeight> (68)
369.47898

>  <Cat> (68)
S1280

>  <Name> (68)
Amisulpride

>  <Synonyms> (68)
DAN-2163

>  <Target> (68)
Dopamine Receptor

>  <Form> (68)
free base

>  <CAS> (68)
71675-85-9

>  <URL> (68)
http://selleckchem.com/products/Amisulpride.html

$$$$
Aniracetam.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C12H13NO3

>  <MolWeight> (69)
219.23652

>  <Cat> (69)
S1281

>  <Name> (69)
Aniracetam

>  <Synonyms> (69)
RO 13-5057

>  <Target> (69)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (69)
free base

>  <CAS> (69)
72432-10-1

>  <URL> (69)
http://selleckchem.com/products/Aniracetam.html

$$$$
Asenapine maleate.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C21H20ClNO5

>  <MolWeight> (70)
401.8402

>  <Cat> (70)
S1283

>  <Name> (70)
Asenapine maleate

>  <Synonyms> (70)
Org 5222

>  <Target> (70)
5-HT Receptor,Adrenergic Receptor

>  <Form> (70)
Maleate

>  <CAS> (70)
85650-56-2

>  <URL> (70)
http://selleckchem.com/products/Asenapine.html

$$$$
Benazepril hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C24H29ClN2O5

>  <MolWeight> (71)
460.95046

>  <Cat> (71)
S1284

>  <Name> (71)
Benazepril HCl

>  <Synonyms> (71)
CGS 14824A HCl

>  <Target> (71)
RAAS

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
86541-74-4

>  <URL> (71)
http://selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Budesonide.cdx
csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C25H34O6

>  <MolWeight> (72)
430.53386

>  <Cat> (72)
S1286

>  <Name> (72)
Budesonide

>  <Synonyms> (72)
Labazenit

>  <Target> (72)
Glucocorticoid Receptor

>  <Form> (72)
free base

>  <CAS> (72)
51333-22-3

>  <URL> (72)
http://selleckchem.com/products/Budesonide.html

$$$$
Bumetanide.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C17H20N2O5S

>  <MolWeight> (73)
364.4161

>  <Cat> (73)
S1287

>  <Name> (73)
Bumetanide

>  <Synonyms> (73)
N/A

>  <Target> (73)
NKCC

>  <Form> (73)
free base

>  <CAS> (73)
28395-03-1

>  <URL> (73)
http://selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C11H16FN3O3

>  <MolWeight> (74)
257.2614432

>  <Cat> (74)
S1289

>  <Name> (74)
Carmofur

>  <Synonyms> (74)
HCFU

>  <Target> (74)
COVID-19,DNA/RNA Synthesis

>  <Form> (74)
free base

>  <CAS> (74)
61422-45-5

>  <URL> (74)
http://selleckchem.com/products/Carmofur.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/04022413422D

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   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C21H27Cl3N2O3

>  <MolWeight> (75)
461.80968

>  <Cat> (75)
S1291

>  <Name> (75)
Cetirizine DiHCl

>  <Synonyms> (75)
Zyrtec, Reactine,UCB P071

>  <Target> (75)
Histamine Receptor

>  <Form> (75)
Dihydrochloride

>  <CAS> (75)
83881-52-1

>  <URL> (75)
http://selleckchem.com/products/Cetirizine-Dihydrochloride.html

$$$$
Cilnidipine.cdx
csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C27H28N2O7

>  <MolWeight> (76)
492.52042

>  <Cat> (76)
S1293

>  <Name> (76)
Cilnidipine (FRC-8653)

>  <Synonyms> (76)
FRC-8653

>  <Target> (76)
Calcium Channel

>  <Form> (76)
free base

>  <CAS> (76)
132203-70-4

>  <URL> (76)
http://selleckchem.com/products/Cilnidipine.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C18H20O2

>  <MolWeight> (77)
268.3502

>  <Cat> (77)
S1859

>  <Name> (77)
Diethylstilbestrol

>  <Synonyms> (77)
Stilbestrol

>  <Target> (77)
Estrogen/progestogen Receptor

>  <Form> (77)
free base

>  <CAS> (77)
56-53-1

>  <URL> (77)
http://selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Diltiazem HCl.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4097    7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    8.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    9.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2210    9.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C22H27ClN2O4S

>  <MolWeight> (78)
450.97878

>  <Cat> (78)
S1865

>  <Name> (78)
Diltiazem HCl

>  <Synonyms> (78)
RG 83606 HCl

>  <Target> (78)
Calcium Channel

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
33286-22-5

>  <URL> (78)
http://selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843    4.0760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C17H22ClNO

>  <MolWeight> (79)
291.81568

>  <Cat> (79)
S1866

>  <Name> (79)
Diphenhydramine HCl

>  <Synonyms> (79)
N/A

>  <Target> (79)
Histamine Receptor

>  <Form> (79)
Hydrochloride

>  <CAS> (79)
147-24-0

>  <URL> (79)
http://selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C21H24ClNO

>  <MolWeight> (80)
341.87436

>  <Cat> (80)
S1869

>  <Name> (80)
Dapoxetine HCl

>  <Synonyms> (80)
LY-210448

>  <Target> (80)
5-HT Receptor,Serotonin Transporter

>  <Form> (80)
Hydrochloride

>  <CAS> (80)
129938-20-1

>  <URL> (80)
http://selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C10H8Cl3N3O

>  <MolWeight> (81)
292.54902

>  <Cat> (81)
S3172

>  <Name> (81)
Anagrelide HCl

>  <Synonyms> (81)
BL-4162A,BMY 26538-01

>  <Target> (81)
PDE

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
58579-51-4

>  <URL> (81)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C11H12N2O

>  <MolWeight> (82)
188.22578

>  <Cat> (82)
S3173

>  <Name> (82)
Antipyrine

>  <Synonyms> (82)
Phenazone,Phenazon

>  <Target> (82)
COX

>  <Form> (82)
free base

>  <CAS> (82)
60-80-0

>  <URL> (82)
http://selleckchem.com/products/antipyrine.html

$$$$
Felodipine.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C18H19Cl2NO4

>  <MolWeight> (83)
384.25376

>  <Cat> (83)
S1885

>  <Name> (83)
Felodipine

>  <Synonyms> (83)
CGH-869

>  <Target> (83)
Calcium Channel

>  <Form> (83)
free base

>  <CAS> (83)
72509-76-3

>  <URL> (83)
http://selleckchem.com/products/Felodipine(Plendil).html

$$$$
Deflazacort.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C25H31NO6

>  <MolWeight> (84)
441.51674

>  <Cat> (84)
S1888

>  <Name> (84)
Deflazacort

>  <Synonyms> (84)
MDL 458

>  <Target> (84)
Glucocorticoid Receptor

>  <Form> (84)
free base

>  <CAS> (84)
14484-47-0

>  <URL> (84)
http://selleckchem.com/products/Deflazacor.html

$$$$
Nizatidine.cdx
csChFnd80/04022413422D

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    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C12H21N5O2S2

>  <MolWeight> (85)
331.45744

>  <Cat> (85)
S1890

>  <Name> (85)
Nizatidine

>  <Synonyms> (85)
N/A

>  <Target> (85)
Histamine Receptor

>  <Form> (85)
free base

>  <CAS> (85)
76963-41-2

>  <URL> (85)
http://selleckchem.com/products/Nizatidine(Axid).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C18H28ClNO2

>  <MolWeight> (86)
325.87342

>  <Cat> (86)
S2041

>  <Name> (86)
Dyclonine HCl

>  <Synonyms> (86)
Dyclocaine HCl

>  <Target> (86)
Sodium Channel

>  <Form> (86)
Hydrochloride

>  <CAS> (86)
536-43-6

>  <URL> (86)
http://selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C10H14N2O4

>  <MolWeight> (87)
226.22916

>  <Cat> (87)
S1891

>  <Name> (87)
Carbidopa

>  <Synonyms> (87)
N/A

>  <Target> (87)
Decarboxylase

>  <Form> (87)
free base

>  <CAS> (87)
28860-95-9

>  <URL> (87)
http://selleckchem.com/products/Carbidopa.html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C24H29N5O3

>  <MolWeight> (88)
435.51876

>  <Cat> (88)
S1894

>  <Name> (88)
Valsartan (CGP-48933)

>  <Synonyms> (88)
CGP-48933

>  <Target> (88)
Angiotensin Receptor

>  <Form> (88)
free base

>  <CAS> (88)
137862-53-4

>  <URL> (88)
http://selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C24H40N8O4

>  <MolWeight> (89)
504.6256

>  <Cat> (89)
S1895

>  <Name> (89)
Dipyridamole (NSC 515776)

>  <Synonyms> (89)
Persantine,NSC-515776

>  <Target> (89)
PDE

>  <Form> (89)
free base

>  <CAS> (89)
58-32-2

>  <URL> (89)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
CH4N2O2

>  <MolWeight> (90)
76.05466

>  <Cat> (90)
S1896

>  <Name> (90)
Hydroxyurea (NSC-32065)

>  <Synonyms> (90)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (90)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (90)
free base

>  <CAS> (90)
127-07-1

>  <URL> (90)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/04022413422D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
IK

>  <MolWeight> (91)
166.00277

>  <Cat> (91)
S1897

>  <Name> (91)
Potassium Iodide

>  <Synonyms> (91)
N/A

>  <Target> (91)
Others

>  <Form> (91)
Inorganic salt

>  <CAS> (91)
7681-11-0

>  <URL> (91)
http://selleckchem.com/products/Potassium-iodide.html

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9646    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0833    7.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6618    8.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3541    5.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.5548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6719    9.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552    4.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C17H21ClN2O2

>  <MolWeight> (92)
320.81384

>  <Cat> (92)
S1898

>  <Name> (92)
Tropisetron HCl

>  <Synonyms> (92)
ICS 205-930

>  <Target> (92)
5-HT Receptor

>  <Form> (92)
Hydrochloride

>  <CAS> (92)
105826-92-4

>  <URL> (92)
http://selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C6H6N2O

>  <MolWeight> (93)
122.12464

>  <Cat> (93)
S1899

>  <Name> (93)
Nicotinamide (NSC 13128)

>  <Synonyms> (93)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (93)
Sirtuin

>  <Form> (93)
free base

>  <CAS> (93)
98-92-0

>  <URL> (93)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Vitamin B12.cdx
csChFnd80/04022413422D

 94100  0  0  0  0  0  0  0  0999 V2000
    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5939   10.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8796   10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   12.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   12.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6330   17.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6481   16.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547   14.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5939   15.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8803   16.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   16.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6008   17.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3147   16.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   15.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8688   14.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 65  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 69  1  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
  1 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
  5 80  1  1  0  0  0
  8 81  1  6  0  0  0
  7 82  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
  7 86  1  0  0  0  0
  6 87  1  6  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  3  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C63H88CoN14O14P

>  <MolWeight> (94)
1355.365181

>  <Cat> (94)
S1902

>  <Name> (94)
Vitamin B12

>  <Synonyms> (94)
Cobalamin, Cyanocobalamin

>  <Target> (94)
Vitamin

>  <Form> (94)
free base

>  <CAS> (94)
68-19-9

>  <URL> (94)
http://selleckchem.com/products/Vitamin-B12.html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C14H10Cl2NNaO2

>  <MolWeight> (95)
318.13047

>  <Cat> (95)
S1903

>  <Name> (95)
Diclofenac Sodium

>  <Synonyms> (95)
GP 45840

>  <Target> (95)
COX

>  <Form> (95)
Sodium Salt

>  <CAS> (95)
15307-79-6

>  <URL> (95)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C6H9N3O3

>  <MolWeight> (96)
171.15396

>  <Cat> (96)
S1907

>  <Name> (96)
Metronidazole

>  <Synonyms> (96)
N/A

>  <Target> (96)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (96)
free base

>  <CAS> (96)
443-48-1

>  <URL> (96)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Flutamide .cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C11H11F3N2O3

>  <MolWeight> (97)
276.2118496

>  <Cat> (97)
S1908

>  <Name> (97)
Flutamide

>  <Synonyms> (97)
SCH-13521

>  <Target> (97)
Androgen Receptor

>  <Form> (97)
free base

>  <CAS> (97)
13311-84-7

>  <URL> (97)
http://selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C24H25FNNaO4

>  <MolWeight> (98)
433.4477732

>  <Cat> (98)
S1909

>  <Name> (98)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (98)
Vastin,XU-62-320

>  <Target> (98)
HMG-CoA Reductase

>  <Form> (98)
Sodium

>  <CAS> (98)
93957-55-2

>  <URL> (98)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C10H11N3O3S

>  <MolWeight> (99)
253.27764

>  <Cat> (99)
S1915

>  <Name> (99)
Sulfamethoxazole

>  <Synonyms> (99)
Ro 4-2130

>  <Target> (99)
Antibiotics,Bacterial

>  <Form> (99)
free base

>  <CAS> (99)
723-46-6

>  <URL> (99)
http://selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C11H13N3O3S

>  <MolWeight> (100)
267.30422

>  <Cat> (100)
S1916

>  <Name> (100)
Sulfisoxazole

>  <Synonyms> (100)
NU-445

>  <Target> (100)
Bacterial

>  <Form> (100)
free base

>  <CAS> (100)
127-69-5

>  <URL> (100)
http://selleckchem.com/products/Sulfisoxazole.html

$$$$

csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C25H30ClN3

>  <MolWeight> (101)
407.9788

>  <Cat> (101)
S1917

>  <Name> (101)
Crystal Violet

>  <Synonyms> (101)
Gentian Violet

>  <Target> (101)
Dyes

>  <Form> (101)
quaternary-N chloride salt

>  <CAS> (101)
548-62-9

>  <URL> (101)
http://selleckchem.com/products/Crystal-violet.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C21H23ClFNO2

>  <MolWeight> (102)
375.8642232

>  <Cat> (102)
S1920

>  <Name> (102)
Haloperidol

>  <Synonyms> (102)
N/A

>  <Target> (102)
Dopamine Receptor

>  <Form> (102)
free base

>  <CAS> (102)
52-86-8

>  <URL> (102)
http://selleckchem.com/products/Haloperidol(Haldol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C15H10O2

>  <MolWeight> (103)
222.2387

>  <Cat> (103)
S1921

>  <Name> (103)
Phenindione

>  <Synonyms> (103)
Rectadione, phenylindandione

>  <Target> (103)
Vitamin

>  <Form> (103)
free base

>  <CAS> (103)
83-12-5

>  <URL> (103)
http://selleckchem.com/products/Phenindione(Rectadione).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C21H27FO6

>  <MolWeight> (104)
394.4338832

>  <Cat> (104)
S1933

>  <Name> (104)
Triamcinolone

>  <Synonyms> (104)
N/A

>  <Target> (104)
Glucocorticoid Receptor

>  <Form> (104)
free base

>  <CAS> (104)
124-94-7

>  <URL> (104)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/04022413422D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
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 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C30H24N4O8

>  <MolWeight> (105)
568.53356

>  <Cat> (105)
S3057

>  <Name> (105)
Azilsartan Medoxomil

>  <Synonyms> (105)
TAK-491

>  <Target> (105)
Angiotensin Receptor

>  <Form> (105)
free base

>  <CAS> (105)
863031-21-4

>  <URL> (105)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Medetomidine hcl.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C13H17ClN2

>  <MolWeight> (106)
236.74048

>  <Cat> (106)
S3060

>  <Name> (106)
Medetomidine HCl

>  <Synonyms> (106)
N/A

>  <Target> (106)
Adrenergic Receptor

>  <Form> (106)
HCl

>  <CAS> (106)
86347-15-1

>  <URL> (106)
http://selleckchem.com/products/medetomidine-hcl.html

$$$$
Prucalopride.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C18H26ClN3O3

>  <MolWeight> (107)
367.87034

>  <Cat> (107)
S2875

>  <Name> (107)
Prucalopride

>  <Synonyms> (107)
R-93877

>  <Target> (107)
5-HT Receptor

>  <Form> (107)
Free Base

>  <CAS> (107)
179474-81-8

>  <URL> (107)
http://selleckchem.com/products/prucalopride.html

$$$$
Cilostazol.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C20H27N5O2

>  <MolWeight> (108)
369.46068

>  <Cat> (108)
S1294

>  <Name> (108)
Cilostazol (OPC-13013)

>  <Synonyms> (108)
Pletal,OPC-13013

>  <Target> (108)
PDE

>  <Form> (108)
free base

>  <CAS> (108)
73963-72-1

>  <URL> (108)
http://selleckchem.com/products/Cilostazol.html

$$$$
Floxuridine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C9H11FN2O5

>  <MolWeight> (109)
246.1924432

>  <Cat> (109)
S1299

>  <Name> (109)
Floxuridine (NSC 27640)

>  <Synonyms> (109)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (109)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (109)
free base

>  <CAS> (109)
50-91-9

>  <URL> (109)
http://selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C8H9FN2O3

>  <MolWeight> (110)
200.1670632

>  <Cat> (110)
S1300

>  <Name> (110)
Tegafur (FT-207)

>  <Synonyms> (110)
NSC 148958,Fluorafur,FT-207

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
free base

>  <CAS> (110)
17902-23-7

>  <URL> (110)
http://selleckchem.com/products/Ftorafur.html

$$$$
Ifosfamide.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C7H15Cl2N2O2P

>  <MolWeight> (111)
261.085961

>  <Cat> (111)
S1302

>  <Name> (111)
Ifosfamide (NSC109724)

>  <Synonyms> (111)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (111)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (111)
free base

>  <CAS> (111)
3778-73-2

>  <URL> (111)
http://selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C24H32O4

>  <MolWeight> (112)
384.50848

>  <Cat> (112)
S1304

>  <Name> (112)
Megestrol Acetate

>  <Synonyms> (112)
BDH1298, SC10363

>  <Target> (112)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (112)
free base

>  <CAS> (112)
595-33-5

>  <URL> (112)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C5H4N4S

>  <MolWeight> (113)
152.17706

>  <Cat> (113)
S1305

>  <Name> (113)
Mercaptopurine (6-MP)

>  <Synonyms> (113)
6-MP

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
free base

>  <CAS> (113)
50-44-2

>  <URL> (113)
http://selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C8H15N3O7

>  <MolWeight> (114)
265.2206

>  <Cat> (114)
S1312

>  <Name> (114)
Streptozotocin (STZ)

>  <Synonyms> (114)
NSC-85998, Streptozocin, U 9889,STZ

>  <Target> (114)
Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,DNA alkylator

>  <Form> (114)
free base

>  <CAS> (114)
18883-66-4

>  <URL> (114)
http://selleckchem.com/products/Streptozotocin.html

$$$$
Costunolide.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C15H20O2

>  <MolWeight> (115)
232.3181

>  <Cat> (115)
S1319

>  <Name> (115)
Costunolide

>  <Synonyms> (115)
NSC 106404

>  <Target> (115)
Telomerase

>  <Form> (115)
free base

>  <CAS> (115)
553-21-9

>  <URL> (115)
http://selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C22H29FO5

>  <MolWeight> (116)
392.4610632

>  <Cat> (116)
S1322

>  <Name> (116)
Dexamethasone (MK-125)

>  <Synonyms> (116)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (116)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (116)
free base

>  <CAS> (116)
50-02-2

>  <URL> (116)
http://selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C24H29N5O8S

>  <MolWeight> (117)
547.58076

>  <Cat> (117)
S1324

>  <Name> (117)
Doxazosin Mesylate

>  <Synonyms> (117)
N/A

>  <Target> (117)
Adrenergic Receptor

>  <Form> (117)
Mesylate

>  <CAS> (117)
77883-43-3

>  <URL> (117)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C17H21NO3

>  <MolWeight> (118)
287.35354

>  <Cat> (118)
S1328

>  <Name> (118)
Etodolac

>  <Synonyms> (118)
AY-24236

>  <Target> (118)
COX

>  <Form> (118)
free base

>  <CAS> (118)
41340-25-4

>  <URL> (118)
http://selleckchem.com/products/Etodolac.html

$$$$
Fluconazole.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C13H12F2N6O

>  <MolWeight> (119)
306.2707864

>  <Cat> (119)
S1331

>  <Name> (119)
Fluconazole (UK 49858)

>  <Synonyms> (119)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (119)
Fungal,P450 (e.g. CYP17)

>  <Form> (119)
free base

>  <CAS> (119)
86386-73-4

>  <URL> (119)
http://selleckchem.com/products/Fluconazole.html

$$$$
Flumazenil.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C15H14FN3O3

>  <MolWeight> (120)
303.2883632

>  <Cat> (120)
S1332

>  <Name> (120)
Flumazenil (RO 15-1788)

>  <Synonyms> (120)
RO 15-1788

>  <Target> (120)
GABA Receptor

>  <Form> (120)
free base

>  <CAS> (120)
78755-81-4

>  <URL> (120)
http://selleckchem.com/products/Flumazenil.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C17H19ClF3NO

>  <MolWeight> (121)
345.7870696

>  <Cat> (121)
S1333

>  <Name> (121)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (121)
Prozac, Sarafem,LY-110140

>  <Target> (121)
5-HT Receptor

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
56296-78-7

>  <URL> (121)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C19H21FN4O6

>  <MolWeight> (122)
420.3916432

>  <Cat> (122)
S1334

>  <Name> (122)
Flupirtine maleate

>  <Synonyms> (122)
N/A

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Maleate

>  <CAS> (122)
75507-68-5

>  <URL> (122)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C19H22FN3O4

>  <MolWeight> (123)
375.3940832

>  <Cat> (123)
S1340

>  <Name> (123)
Gatifloxacin

>  <Synonyms> (123)
AM-1155, CG5501, BMS-206584

>  <Target> (123)
Topoisomerase

>  <Form> (123)
free base

>  <CAS> (123)
112811-59-3

>  <URL> (123)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C15H10O5

>  <MolWeight> (124)
270.2369

>  <Cat> (124)
S1342

>  <Name> (124)
Genistein (NPI 031L)

>  <Synonyms> (124)
NPI 031L

>  <Target> (124)
EGFR,Topoisomerase

>  <Form> (124)
free base

>  <CAS> (124)
446-72-0

>  <URL> (124)
http://selleckchem.com/products/Genistein.html

$$$$
Glimepiride.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
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 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C24H34N4O5S

>  <MolWeight> (125)
490.61556

>  <Cat> (125)
S1344

>  <Name> (125)
Glimepiride

>  <Synonyms> (125)
HOE-490

>  <Target> (125)
Potassium Channel

>  <Form> (125)
free base

>  <CAS> (125)
93479-97-1

>  <URL> (125)
http://selleckchem.com/products/Glimepiride.html

$$$$
Lansoprazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C16H14F3N3O2S

>  <MolWeight> (126)
369.3614696

>  <Cat> (126)
S1354

>  <Name> (126)
Lansoprazole

>  <Synonyms> (126)
A-65006, AG-1749

>  <Target> (126)
ATPase,Proton Pump

>  <Form> (126)
free base

>  <CAS> (126)
103577-45-3

>  <URL> (126)
http://selleckchem.com/products/Lansoprazole.html

$$$$
Levetiracetam.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C8H14N2O2

>  <MolWeight> (127)
170.20896

>  <Cat> (127)
S1356

>  <Name> (127)
Levetiracetam (UCB-L059)

>  <Synonyms> (127)
UCB-L059, SIB-S1

>  <Target> (127)
AChR,Calcium Channel

>  <Form> (127)
free base

>  <CAS> (127)
102767-28-2

>  <URL> (127)
http://selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C22H23ClN2O2

>  <MolWeight> (128)
382.88322

>  <Cat> (128)
S1358

>  <Name> (128)
Loratadine (SCH29851)

>  <Synonyms> (128)
Alavert,Claritin,SCH29851

>  <Target> (128)
Histamine Receptor

>  <Form> (128)
free base

>  <CAS> (128)
79794-75-5

>  <URL> (128)
http://selleckchem.com/products/Loratadine.html

$$$$
Amonafide.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C16H17N3O2

>  <MolWeight> (129)
283.32508

>  <Cat> (129)
S1367

>  <Name> (129)
Amonafide

>  <Synonyms> (129)
NSC308847,AS1413

>  <Target> (129)
Topoisomerase

>  <Form> (129)
free base

>  <CAS> (129)
69408-81-7

>  <URL> (129)
http://selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C21H26O3

>  <MolWeight> (130)
326.42934

>  <Cat> (130)
S1368

>  <Name> (130)
Acitretin

>  <Synonyms> (130)
Etretin, RO 10-1670

>  <Target> (130)
Retinoid Receptor

>  <Form> (130)
free base

>  <CAS> (130)
55079-83-9

>  <URL> (130)
http://selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C21H26O2

>  <MolWeight> (131)
310.42994

>  <Cat> (131)
S1376

>  <Name> (131)
Gestodene

>  <Synonyms> (131)
SH B 331,WL 70

>  <Target> (131)
Estrogen/progestogen Receptor

>  <Form> (131)
free base

>  <CAS> (131)
60282-87-3

>  <URL> (131)
http://selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/04022413422D

 34 40  0  0  0  0  0  0  0  0999 V2000
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 10 27  1  6  0  0  0
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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C24H30O3

>  <MolWeight> (132)
366.4932

>  <Cat> (132)
S1377

>  <Name> (132)
Drospirenone

>  <Synonyms> (132)
ZK 3059

>  <Target> (132)
Estrogen/progestogen Receptor

>  <Form> (132)
free base

>  <CAS> (132)
67392-87-4

>  <URL> (132)
http://selleckchem.com/products/Drospirenone.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04022413422D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C37H48N4O5

>  <MolWeight> (133)
628.80082

>  <Cat> (133)
S1380

>  <Name> (133)
Lopinavir (ABT-378)

>  <Synonyms> (133)
ABT-378

>  <Target> (133)
COVID-19,HIV Protease

>  <Form> (133)
free base

>  <CAS> (133)
192725-17-0

>  <URL> (133)
http://selleckchem.com/products/Lopinavir.html

$$$$
Meropenem.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C17H25N3O5S

>  <MolWeight> (134)
383.4625

>  <Cat> (134)
S1381

>  <Name> (134)
Meropenem

>  <Synonyms> (134)
SM 7338

>  <Target> (134)
Antibiotics

>  <Form> (134)
free base

>  <CAS> (134)
96036-03-2

>  <URL> (134)
http://selleckchem.com/products/Meropenem.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C18H21ClN2

>  <MolWeight> (135)
300.82574

>  <Cat> (135)
S1382

>  <Name> (135)
Mianserin HCl

>  <Synonyms> (135)
Bolvidon, Norval, Tolvon,ORG GB-94 HCl,Mianserin hydrochloride

>  <Target> (135)
Histamine Receptor

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
21535-47-7

>  <URL> (135)
http://selleckchem.com/products/mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/04022413422D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C27H33ClFN3O10

>  <MolWeight> (136)
614.0164232

>  <Cat> (136)
S1385

>  <Name> (136)
Mosapride Citrate

>  <Synonyms> (136)
TAK-370, AS-4370, Gasmotin

>  <Target> (136)
5-HT Receptor

>  <Form> (136)
Citrate

>  <CAS> (136)
112885-42-4

>  <URL> (136)
http://selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/04022413422D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 15 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C21H25N5O8S2

>  <MolWeight> (137)
539.5819

>  <Cat> (137)
S1386

>  <Name> (137)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (137)
Futhan, FUT-175

>  <Target> (137)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (137)
Dimesylate

>  <CAS> (137)
82956-11-4

>  <URL> (137)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C24H30Cl2N2O3

>  <MolWeight> (138)
465.4126

>  <Cat> (138)
S1387

>  <Name> (138)
Naftopidil DiHCl

>  <Synonyms> (138)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (138)
Adrenergic Receptor

>  <Form> (138)
Dihydrochloride

>  <CAS> (138)
57149-08-3

>  <URL> (138)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C17H19N3O3S

>  <MolWeight> (139)
345.41606

>  <Cat> (139)
S1389

>  <Name> (139)
Omeprazole

>  <Synonyms> (139)
N/A

>  <Target> (139)
ATPase,Autophagy,Proton Pump

>  <Form> (139)
free base

>  <CAS> (139)
73590-58-6

>  <URL> (139)
http://selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C18H20ClN3O

>  <MolWeight> (140)
329.8239

>  <Cat> (140)
S1390

>  <Name> (140)
Ondansetron HCl

>  <Synonyms> (140)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (140)
5-HT Receptor

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
99614-01-4

>  <URL> (140)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pizotifen malate.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C23H27NO5S

>  <MolWeight> (141)
429.52918

>  <Cat> (141)
S1394

>  <Name> (141)
Pizotifen Malate

>  <Synonyms> (141)
Sandomigran, pizotyline,BC-105

>  <Target> (141)
5-HT Receptor

>  <Form> (141)
Malate

>  <CAS> (141)
5189-11-7

>  <URL> (141)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C14H12O3

>  <MolWeight> (142)
228.24328

>  <Cat> (142)
S1396

>  <Name> (142)
Resveratrol (SRT501)

>  <Synonyms> (142)
trans-Resveratrol,SRT501

>  <Target> (142)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (142)
free base

>  <CAS> (142)
501-36-0

>  <URL> (142)
http://selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 19  1  1  0  0  0
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  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C32H53BrN2O4

>  <MolWeight> (143)
609.67822

>  <Cat> (143)
S1397

>  <Name> (143)
Rocuronium Bromide

>  <Synonyms> (143)
ORG 9426

>  <Target> (143)
AChR

>  <Form> (143)
Bromide

>  <CAS> (143)
119302-91-9

>  <URL> (143)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$

csChFnd80/04022413422D

 43 43  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 16 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C23H34N5O14P

>  <MolWeight> (144)
635.514921

>  <Cat> (144)
S1400

>  <Name> (144)
Tenofovir (GS 1278) Disoproxil Fumarate

>  <Synonyms> (144)
Tenofovir DF,GS-1278 Disoproxil Fumarate

>  <Target> (144)
HIV,Reverse Transcriptase

>  <Form> (144)
Fumarate

>  <CAS> (144)
202138-50-9

>  <URL> (144)
http://selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 19  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C9H14N5O4P

>  <MolWeight> (145)
287.212321

>  <Cat> (145)
S1401

>  <Name> (145)
Tenofovir

>  <Synonyms> (145)
GS-1278

>  <Target> (145)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (145)
free base

>  <CAS> (145)
147127-20-6

>  <URL> (145)
http://selleckchem.com/products/Tenofovir.html

$$$$
Tigecycline.cdx
csChFnd80/04022413422D

 44 47  0  0  0  0  0  0  0  0999 V2000
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9246    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5746    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3579    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2203    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5746    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C29H39N5O8

>  <MolWeight> (146)
585.64866

>  <Cat> (146)
S1403

>  <Name> (146)
Tigecycline (GAR-936)

>  <Synonyms> (146)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (146)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (146)
free base

>  <CAS> (146)
220620-09-7

>  <URL> (146)
http://selleckchem.com/products/Tigecycline.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/04022413422D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 32  1  1  0  0  0
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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C34H57BrN2O4

>  <MolWeight> (147)
637.73138

>  <Cat> (147)
S1405

>  <Name> (147)
Vecuronium Bromide

>  <Synonyms> (147)
ORG NC45

>  <Target> (147)
AChR

>  <Form> (147)
Bromide

>  <CAS> (147)
50700-72-6

>  <URL> (147)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
bimatoprost.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C25H37NO4

>  <MolWeight> (148)
415.56558

>  <Cat> (148)
S1407

>  <Name> (148)
Bimatoprost

>  <Synonyms> (148)
AGN 192024

>  <Target> (148)
Prostaglandin Receptor

>  <Form> (148)
free base

>  <CAS> (148)
155206-00-1

>  <URL> (148)
http://selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C16H20FN3O4

>  <MolWeight> (149)
337.3461032

>  <Cat> (149)
S1408

>  <Name> (149)
Linezolid (PNU-100766)

>  <Synonyms> (149)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (149)
Antibiotics

>  <Form> (149)
free base

>  <CAS> (149)
165800-03-3

>  <URL> (149)
http://selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Alfuzosin HCl.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C19H28ClN5O4

>  <MolWeight> (150)
425.90972

>  <Cat> (150)
S1409

>  <Name> (150)
Alfuzosin HCl

>  <Synonyms> (150)
SL 77499 HCl

>  <Target> (150)
Adrenergic Receptor

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
81403-68-1

>  <URL> (150)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C16H18ClNO6S2

>  <MolWeight> (151)
419.90022

>  <Cat> (151)
S1415

>  <Name> (151)
Clopidogrel (SR-25990C) Bisulfate

>  <Synonyms> (151)
SR-25990C, Clopidogrel hydrogen sulfate, Iscover, Plavix

>  <Target> (151)
P2 Receptor

>  <Form> (151)
Bisulfate

>  <CAS> (151)
120202-66-6

>  <URL> (151)
http://selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C5H10ClNO3

>  <MolWeight> (152)
167.5908

>  <Cat> (152)
S2553

>  <Name> (152)
5-Aminolevulinic acid HCl

>  <Synonyms> (152)
5-ALA hydrochloride

>  <Target> (152)
Others

>  <Form> (152)
Hydrochloride

>  <CAS> (152)
5451-09-2

>  <URL> (152)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04022413422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C24H35Cl2N3O4

>  <MolWeight> (153)
500.4584

>  <Cat> (153)
S1425

>  <Name> (153)
Ranolazine 2HCl

>  <Synonyms> (153)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (153)
Calcium Channel

>  <Form> (153)
Dihydrochloride

>  <CAS> (153)
95635-56-6

>  <URL> (153)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C27H36N2O4

>  <MolWeight> (154)
452.58574

>  <Cat> (154)
S1426

>  <Name> (154)
Repaglinide

>  <Synonyms> (154)
AG-EE 623 ZW

>  <Target> (154)
Potassium Channel

>  <Form> (154)
free base

>  <CAS> (154)
135062-02-1

>  <URL> (154)
http://selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C16H21NO3

>  <MolWeight> (155)
275.34284

>  <Cat> (155)
S1430

>  <Name> (155)
Rolipram (ZK-62711)

>  <Synonyms> (155)
ZK-62711, SB 95952

>  <Target> (155)
PDE

>  <Form> (155)
free base

>  <CAS> (155)
61413-54-5

>  <URL> (155)
http://selleckchem.com/products/Rolipram.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04022413422D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
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  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C28H38N6O11S

>  <MolWeight> (156)
666.69992

>  <Cat> (156)
S1431

>  <Name> (156)
Sildenafil Citrate

>  <Synonyms> (156)
N/A

>  <Target> (156)
PDE

>  <Form> (156)
Citrate

>  <CAS> (156)
171599-83-0

>  <URL> (156)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C18H27N3O6S

>  <MolWeight> (157)
413.48848

>  <Cat> (157)
S1432

>  <Name> (157)
Sumatriptan Succinate

>  <Synonyms> (157)
GR 43175

>  <Target> (157)
5-HT Receptor

>  <Form> (157)
Succinate

>  <CAS> (157)
103628-48-4

>  <URL> (157)
http://selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C12H21NO8S

>  <MolWeight> (158)
339.36204

>  <Cat> (158)
S1438

>  <Name> (158)
Topiramate

>  <Synonyms> (158)
MCN 4853, RWJ 17021

>  <Target> (158)
Carbonic Anhydrase

>  <Form> (158)
free base

>  <CAS> (158)
97240-79-4

>  <URL> (158)
http://selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C18H17NO5

>  <MolWeight> (159)
327.33128

>  <Cat> (159)
S1439

>  <Name> (159)
Tranilast (SB 252218)

>  <Synonyms> (159)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (159)
Immunology & Inflammation related

>  <Form> (159)
free base

>  <CAS> (159)
53902-12-8

>  <URL> (159)
http://selleckchem.com/products/Tranilast.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C17H28ClNO2

>  <MolWeight> (160)
313.86272

>  <Cat> (160)
S1441

>  <Name> (160)
Venlafaxine HCl

>  <Synonyms> (160)
Wy 453 HCl

>  <Target> (160)
Serotonin Transporter

>  <Form> (160)
Hydrochloride

>  <CAS> (160)
99300-78-4

>  <URL> (160)
http://selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C16H14F3N5O

>  <MolWeight> (161)
349.3104696

>  <Cat> (161)
S1442

>  <Name> (161)
Voriconazole (UK-109496)

>  <Synonyms> (161)
Vfend,UK-109496

>  <Target> (161)
Fungal,P450 (e.g. CYP17)

>  <Form> (161)
free base

>  <CAS> (161)
137234-62-9

>  <URL> (161)
http://selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C11H12N2O2S

>  <MolWeight> (162)
236.29018

>  <Cat> (162)
S1443

>  <Name> (162)
Zileuton (A-64077)

>  <Synonyms> (162)
A-64077, Abbott 64077, ZYFLO

>  <Target> (162)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (162)
free base

>  <CAS> (162)
111406-87-2

>  <URL> (162)
http://selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C21H22Cl2N4OS

>  <MolWeight> (163)
449.39658

>  <Cat> (163)
S1444

>  <Name> (163)
Ziprasidone HCl

>  <Synonyms> (163)
CP-88059

>  <Target> (163)
5-HT Receptor,Dopamine Receptor

>  <Form> (163)
Hydrochloride

>  <CAS> (163)
122883-93-6

>  <URL> (163)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C8H8N2O3S

>  <MolWeight> (164)
212.22572

>  <Cat> (164)
S1445

>  <Name> (164)
Zonisamide

>  <Synonyms> (164)
Zonegran,CI-912,AD 810

>  <Target> (164)
Sodium Channel

>  <Form> (164)
free base

>  <CAS> (164)
68291-97-4

>  <URL> (164)
http://selleckchem.com/products/Zonisamide.html

$$$$
Tipifarnib.cdx
csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C27H22Cl2N4O

>  <MolWeight> (165)
489.39578

>  <Cat> (165)
S1453

>  <Name> (165)
Tipifarnib (R115777)

>  <Synonyms> (165)
IND 58359

>  <Target> (165)
FTase,Transferase

>  <Form> (165)
free base

>  <CAS> (165)
192185-72-1

>  <URL> (165)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
FG-4592.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C19H16N2O5

>  <MolWeight> (166)
352.34074

>  <Cat> (166)
S1007

>  <Name> (166)
Roxadustat (FG-4592)

>  <Synonyms> (166)
ASP1517

>  <Target> (166)
Ferroptosis,HIF

>  <Form> (166)
free base

>  <CAS> (166)
808118-40-3

>  <URL> (166)
http://selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C27H44O3

>  <MolWeight> (167)
416.63646

>  <Cat> (167)
S1466

>  <Name> (167)
Calcitriol (RO215535)

>  <Synonyms> (167)
RO215535, Topitriol, 1,25-Dihydroxyvitamin D3

>  <Target> (167)
Vitamin

>  <Form> (167)
Free Base

>  <CAS> (167)
32222-06-3

>  <URL> (167)
http://selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C28H44O2

>  <MolWeight> (168)
412.64776

>  <Cat> (168)
S1467

>  <Name> (168)
Doxercalciferol

>  <Synonyms> (168)
1¦Á-hydroxyvitamin D2

>  <Target> (168)
Vitamin

>  <Form> (168)
free base

>  <CAS> (168)
54573-75-0

>  <URL> (168)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C27H44O2

>  <MolWeight> (169)
400.63706

>  <Cat> (169)
S1468

>  <Name> (169)
Alfacalcidol

>  <Synonyms> (169)
1-hydroxycholecalciferol

>  <Target> (169)
Vitamin

>  <Form> (169)
free base

>  <CAS> (169)
41294-56-8

>  <URL> (169)
http://selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C21H25ClFN3O4

>  <MolWeight> (170)
437.8923032

>  <Cat> (170)
S1465

>  <Name> (170)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (170)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Hydrochloride

>  <CAS> (170)
186826-86-8

>  <URL> (170)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
FCE28073.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (171)
171

>  <Formula> (171)
C18H23FN2O5S

>  <MolWeight> (171)
398.4490232

>  <Cat> (171)
S1472

>  <Name> (171)
Safinamide Mesylate

>  <Synonyms> (171)
PNU-151774E,FCE28073

>  <Target> (171)
MAO

>  <Form> (171)
Mesylate

>  <CAS> (171)
202825-46-5

>  <URL> (171)
http://selleckchem.com/products/Safinamide-mesilate.html

$$$$
BMS-790052.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (172)
172

>  <Formula> (172)
C40H50N8O6

>  <MolWeight> (172)
738.875

>  <Cat> (172)
S1482

>  <Name> (172)
Daclatasvir (BMS-790052)

>  <Synonyms> (172)
EBP883

>  <Target> (172)
HCV Protease

>  <Form> (172)
free base

>  <CAS> (172)
1009119-64-5

>  <URL> (172)
http://selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C24H27FN2O4

>  <MolWeight> (173)
426.4805832

>  <Cat> (173)
S1483

>  <Name> (173)
Iloperidone

>  <Synonyms> (173)
HP873

>  <Target> (173)
5-HT Receptor

>  <Form> (173)
free base

>  <CAS> (173)
133454-47-4

>  <URL> (173)
http://selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
HMN-214.cdx
csChFnd80/04022413422D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C22H20N2O5S

>  <MolWeight> (174)
424.4696

>  <Cat> (174)
S1485

>  <Name> (174)
HMN-214

>  <Synonyms> (174)
N/A

>  <Target> (174)
PLK

>  <Form> (174)
free base

>  <CAS> (174)
173529-46-9

>  <URL> (174)
http://selleckchem.com/products/HMN-214.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C17H26ClN3O2S

>  <MolWeight> (175)
371.92524

>  <Cat> (175)
S1488

>  <Name> (175)
Naratriptan HCl

>  <Synonyms> (175)
N/A

>  <Target> (175)
5-HT Receptor

>  <Form> (175)
Hydrochloride

>  <CAS> (175)
143388-64-1

>  <URL> (175)
http://selleckchem.com/products/Naratriptan(Amerge).html

$$$$
AP24534.cdx
csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C29H27F3N6O

>  <MolWeight> (176)
532.5594896

>  <Cat> (176)
S1490

>  <Name> (176)
Ponatinib (AP24534)

>  <Synonyms> (176)
AP24534

>  <Target> (176)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (176)
free base

>  <CAS> (176)
943319-70-8

>  <URL> (176)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/04022413422D

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    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C10H12FN5O4

>  <MolWeight> (177)
285.2317832

>  <Cat> (177)
S1491

>  <Name> (177)
Fludarabine (NSC 118218)

>  <Synonyms> (177)
FaraA, Fludarabinum, NSC 118218

>  <Target> (177)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (177)
Free Base

>  <CAS> (177)
21679-14-1

>  <URL> (177)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C22H29FO5

>  <MolWeight> (178)
392.4610632

>  <Cat> (178)
S1500

>  <Name> (178)
Betamethasone

>  <Synonyms> (178)
NSC-39470, SCH-4831

>  <Target> (178)
Glucocorticoid Receptor

>  <Form> (178)
Free Base

>  <CAS> (178)
378-44-9

>  <URL> (178)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C23H31NO7

>  <MolWeight> (179)
433.49474

>  <Cat> (179)
S1501

>  <Name> (179)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (179)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (179)
Apoptosis related,Dehydrogenase

>  <Form> (179)
free base

>  <CAS> (179)
128794-94-5

>  <URL> (179)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C10H14N4O4

>  <MolWeight> (180)
254.24256

>  <Cat> (180)
S1504

>  <Name> (180)
Dyphylline

>  <Synonyms> (180)
Diprophylline

>  <Target> (180)
PDE

>  <Form> (180)
free base

>  <CAS> (180)
479-18-5

>  <URL> (180)
http://selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C13H17N5O8S2

>  <MolWeight> (181)
435.43278

>  <Cat> (181)
S1505

>  <Name> (181)
Aztreonam

>  <Synonyms> (181)
SQ 26776

>  <Target> (181)
Antibiotics,Bacterial

>  <Form> (181)
free base

>  <CAS> (181)
78110-38-0

>  <URL> (181)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/04022413422D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C22H19N3O4

>  <MolWeight> (182)
389.40396

>  <Cat> (182)
S1512

>  <Name> (182)
Tadalafil (IC351)

>  <Synonyms> (182)
IC351

>  <Target> (182)
PDE

>  <Form> (182)
free base

>  <CAS> (182)
171596-29-5

>  <URL> (182)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C62H111N11O12

>  <MolWeight> (183)
1202.61124

>  <Cat> (183)
S1514

>  <Name> (183)
Cyclosporine

>  <Synonyms> (183)
Neoral

>  <Target> (183)
Immunology & Inflammation related,phosphatase

>  <Form> (183)
free base

>  <CAS> (183)
79217-60-0

>  <URL> (183)
http://selleckchem.com/products/Cyclosporine.html

$$$$
AC220.cdx
csChFnd80/04022413422D

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   20.3446    6.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7069    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0492    5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C29H32N6O4S

>  <MolWeight> (184)
560.66718

>  <Cat> (184)
S1526

>  <Name> (184)
Quizartinib (AC220)

>  <Synonyms> (184)
N/A

>  <Target> (184)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (184)
free base

>  <CAS> (184)
950769-58-1

>  <URL> (184)
http://selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/04022413422D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C10H8N2O2S2Zn

>  <MolWeight> (185)
317.70272

>  <Cat> (185)
S4075

>  <Name> (185)
Zinc Pyrithione

>  <Synonyms> (185)
OM-1563

>  <Target> (185)
Fungal,Proton Pump

>  <Form> (185)
free base

>  <CAS> (185)
13463-41-7

>  <URL> (185)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8165    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1165    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    7.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C15H23ClN2O

>  <MolWeight> (186)
282.80892

>  <Cat> (186)
S3140

>  <Name> (186)
Milnacipran HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
Serotonin Transporter

>  <Form> (186)
HCl

>  <CAS> (186)
101152-94-7

>  <URL> (186)
http://selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0474    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2320    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    4.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7081    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    5.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    6.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    5.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.4709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C28H31BrN2O2

>  <MolWeight> (187)
507.46194

>  <Cat> (187)
S3144

>  <Name> (187)
Darifenacin HBr

>  <Synonyms> (187)
UK-88525

>  <Target> (187)
AChR

>  <Form> (187)
HBr

>  <CAS> (187)
133099-07-7

>  <URL> (187)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C4H4N2OS

>  <MolWeight> (188)
128.15236

>  <Cat> (188)
S3100

>  <Name> (188)
2-Thiouracil

>  <Synonyms> (188)
Deracil,Thiouracil

>  <Target> (188)
Hydroxylase

>  <Form> (188)
free base

>  <CAS> (188)
141-90-2

>  <URL> (188)
http://selleckchem.com/products/2-thiouracil.html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C21H25ClO6

>  <MolWeight> (189)
408.8726

>  <Cat> (189)
S1548

>  <Name> (189)
Dapagliflozin (BMS-512148)

>  <Synonyms> (189)
BMS-512148

>  <Target> (189)
SGLT

>  <Form> (189)
free base

>  <CAS> (189)
461432-26-8

>  <URL> (189)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C19H18N4O2

>  <MolWeight> (190)
334.37182

>  <Cat> (190)
S1550

>  <Name> (190)
Pimobendan

>  <Synonyms> (190)
UD-CG 115 BS

>  <Target> (190)
PDE

>  <Form> (190)
free base

>  <CAS> (190)
74150-27-9

>  <URL> (190)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (191)
191

>  <Formula> (191)
C47H73NO17

>  <MolWeight> (191)
924.07902

>  <Cat> (191)
S1636

>  <Name> (191)
Amphotericin B

>  <Synonyms> (191)
NSC 527017

>  <Target> (191)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (191)
free base

>  <CAS> (191)
1397-89-3

>  <URL> (191)
http://selleckchem.com/products/Amphotericin-B(Abelcet).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (192)
192

>  <Formula> (192)
C22H25Cl2N3O

>  <MolWeight> (192)
418.3594

>  <Cat> (192)
S2552

>  <Name> (192)
Azelastine HCl

>  <Synonyms> (192)
N/A

>  <Target> (192)
Histamine Receptor

>  <Form> (192)
Hydrochloride

>  <CAS> (192)
79307-93-0

>  <URL> (192)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/04022413422D

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 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C38H69NO13

>  <MolWeight> (193)
747.95336

>  <Cat> (193)
S2555

>  <Name> (193)
Clarithromycin

>  <Synonyms> (193)
A-56268

>  <Target> (193)
P450 (e.g. CYP17)

>  <Form> (193)
free base

>  <CAS> (193)
81103-11-9

>  <URL> (193)
http://selleckchem.com/products/clarithromycin.html

$$$$
Ampicillin sodium.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   10.4353    7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
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  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C16H18N3NaO4S

>  <MolWeight> (194)
371.38659

>  <Cat> (194)
S3170

>  <Name> (194)
Ampicillin sodium

>  <Synonyms> (194)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (194)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (194)
Sodium

>  <CAS> (194)
69-52-3

>  <URL> (194)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
VX-809.cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C24H18F2N2O5

>  <MolWeight> (195)
452.4069264

>  <Cat> (195)
S1565

>  <Name> (195)
Lumacaftor (VX-809)

>  <Synonyms> (195)
VRT 826809

>  <Target> (195)
CFTR

>  <Form> (195)
free base

>  <CAS> (195)
936727-05-8

>  <URL> (195)
http://selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C13H11N3O4

>  <MolWeight> (196)
273.24414

>  <Cat> (196)
S1567

>  <Name> (196)
Pomalidomide (CC-4047)

>  <Synonyms> (196)
CC-4047

>  <Target> (196)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (196)
free base

>  <CAS> (196)
19171-19-8

>  <URL> (196)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1032    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  3 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C21H21NO2S

>  <MolWeight> (197)
351.46194

>  <Cat> (197)
S1569

>  <Name> (197)
Tazarotene

>  <Synonyms> (197)
AGN190168

>  <Target> (197)
Retinoid Receptor

>  <Form> (197)
free base

>  <CAS> (197)
118292-40-3

>  <URL> (197)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
Fasudil HCl.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C14H18ClN3O2S

>  <MolWeight> (198)
327.82962

>  <Cat> (198)
S1573

>  <Name> (198)
Fasudil (HA-1077) HCl

>  <Synonyms> (198)
AT-877,HA-1077 HCl

>  <Target> (198)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (198)
Hydrochloride

>  <CAS> (198)
105628-07-7

>  <URL> (198)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Candesartan.cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 28 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C24H20N6O3

>  <MolWeight> (199)
440.454

>  <Cat> (199)
S1578

>  <Name> (199)
Candesartan (CV-11974)

>  <Synonyms> (199)
CV-11974

>  <Target> (199)
Angiotensin Receptor

>  <Form> (199)
free base

>  <CAS> (199)
139481-59-7

>  <URL> (199)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  2  0  0  0  0
  9 22  1  1  0  0  0
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 17 25  1  1  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C21H26O2

>  <MolWeight> (200)
310.42994

>  <Cat> (200)
S3167

>  <Name> (200)
Altrenogest

>  <Synonyms> (200)
A35957, RU2267,R2267

>  <Target> (200)
Estrogen/progestogen Receptor

>  <Form> (200)
free base

>  <CAS> (200)
850-52-2

>  <URL> (200)
http://selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   10.5286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C25H25N5O4

>  <MolWeight> (201)
459.4971

>  <Cat> (201)
S1593

>  <Name> (201)
Apixaban (BMS 562247-01)

>  <Synonyms> (201)
BMS 562247-01

>  <Target> (201)
Factor Xa

>  <Form> (201)
free base

>  <CAS> (201)
503612-47-3

>  <URL> (201)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Reserpine.cdx
csChFnd80/04022413422D

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  8 25  1  6  0  0  0
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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C33H40N2O9

>  <MolWeight> (202)
608.6787

>  <Cat> (202)
S1601

>  <Name> (202)
Reserpine

>  <Synonyms> (202)
N/A

>  <Target> (202)
VMAT

>  <Form> (202)
free base

>  <CAS> (202)
50-55-5

>  <URL> (202)
http://selleckchem.com/products/Reserpine.html

$$$$
Furosemide.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C12H11ClN2O5S

>  <MolWeight> (203)
330.74414

>  <Cat> (203)
S1603

>  <Name> (203)
Furosemide (NSC 269420)

>  <Synonyms> (203)
NSC 269420

>  <Target> (203)
NKCC

>  <Form> (203)
free base

>  <CAS> (203)
54-31-9

>  <URL> (203)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
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 18 19  1  0  0  0  0
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 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C14H13N5O5S2

>  <MolWeight> (204)
395.41352

>  <Cat> (204)
S1605

>  <Name> (204)
Cefdinir

>  <Synonyms> (204)
FK 482, PD 134393, CI-983

>  <Target> (204)
Antibiotics,Bacterial

>  <Form> (204)
free base

>  <CAS> (204)
91832-40-5

>  <URL> (204)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C22H17ClN2

>  <MolWeight> (205)
344.83678

>  <Cat> (205)
S1606

>  <Name> (205)
Clotrimazole

>  <Synonyms> (205)
BAY b 5097, FB 5097

>  <Target> (205)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (205)
free base

>  <CAS> (205)
23593-75-1

>  <URL> (205)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C22H25N5O2

>  <MolWeight> (206)
391.4662

>  <Cat> (206)
S1607

>  <Name> (206)
Rizatriptan Benzoate

>  <Synonyms> (206)
MK-462 Benzoate

>  <Target> (206)
5-HT Receptor

>  <Form> (206)
Benzoate

>  <CAS> (206)
145202-66-0

>  <URL> (206)
http://selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C9H13BrN2O2

>  <MolWeight> (207)
261.11572

>  <Cat> (207)
S1608

>  <Name> (207)
Pyridostigmine Bromide

>  <Synonyms> (207)
N/A

>  <Target> (207)
AChR

>  <Form> (207)
Bromide

>  <CAS> (207)
101-26-8

>  <URL> (207)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/04022413422D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C4H6N2S

>  <MolWeight> (208)
114.16884

>  <Cat> (208)
S1609

>  <Name> (208)
Methimazole

>  <Synonyms> (208)
Tapazole, Thiamazole

>  <Target> (208)
Others

>  <Form> (208)
free base

>  <CAS> (208)
60-56-0

>  <URL> (208)
http://selleckchem.com/products/Methimazole(Tapazole).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C16H16ClN3O3S

>  <MolWeight> (209)
365.83454

>  <Cat> (209)
S1610

>  <Name> (209)
Metolazone

>  <Synonyms> (209)
SR 720-22

>  <Target> (209)
Others

>  <Form> (209)
free base

>  <CAS> (209)
17560-51-9

>  <URL> (209)
http://selleckchem.com/products/Metolazone(Zaroxolyn).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C29H35NO2

>  <MolWeight> (210)
429.5937

>  <Cat> (210)
S2606

>  <Name> (210)
Mifepristone (RU486)

>  <Synonyms> (210)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (210)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (210)
free base

>  <CAS> (210)
84371-65-3

>  <URL> (210)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C8H5F3N2OS

>  <MolWeight> (211)
234.1983096

>  <Cat> (211)
S1614

>  <Name> (211)
Riluzole (PK 26124)

>  <Synonyms> (211)
RP-54274, PK 26124

>  <Target> (211)
GluR,Sodium Channel

>  <Form> (211)
free base

>  <CAS> (211)
1744-22-5

>  <URL> (211)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C16H26O5

>  <MolWeight> (212)
298.37464

>  <Cat> (212)
S2264

>  <Name> (212)
Artemether

>  <Synonyms> (212)
SM-224, CGP 56696

>  <Target> (212)
ADC Cytotoxin,Anti-infection

>  <Form> (212)
free base

>  <CAS> (212)
71963-77-4

>  <URL> (212)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C11H12N4O3S

>  <MolWeight> (213)
280.30298

>  <Cat> (213)
S1618

>  <Name> (213)
Sulfameter

>  <Synonyms> (213)
N/A

>  <Target> (213)
Bacterial

>  <Form> (213)
free base

>  <CAS> (213)
651-06-9

>  <URL> (213)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
Prilocaine.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C13H20N2O

>  <MolWeight> (214)
220.3107

>  <Cat> (214)
S1619

>  <Name> (214)
Prilocaine

>  <Synonyms> (214)
NSC 40027

>  <Target> (214)
Sodium Channel

>  <Form> (214)
free base

>  <CAS> (214)
721-50-6

>  <URL> (214)
http://selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C21H26O5

>  <MolWeight> (215)
358.42814

>  <Cat> (215)
S1622

>  <Name> (215)
Prednisone (NSC-10023)

>  <Synonyms> (215)
Adasone,NSC-10023

>  <Target> (215)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (215)
free base

>  <CAS> (215)
53-03-2

>  <URL> (215)
http://selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C5H9NO3S

>  <MolWeight> (216)
163.19486

>  <Cat> (216)
S1623

>  <Name> (216)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (216)
N-acetylcysteine

>  <Target> (216)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (216)
free base

>  <CAS> (216)
616-91-1

>  <URL> (216)
http://selleckchem.com/products/acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C20H24O2

>  <MolWeight> (217)
296.40336

>  <Cat> (217)
S1625

>  <Name> (217)
Ethinyl Estradiol

>  <Synonyms> (217)
N/A

>  <Target> (217)
Estrogen/progestogen Receptor

>  <Form> (217)
free base

>  <CAS> (217)
57-63-6

>  <URL> (217)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C14H13NaO3

>  <MolWeight> (218)
252.24099

>  <Cat> (218)
S1626

>  <Name> (218)
Naproxen Sodium

>  <Synonyms> (218)
RS-3650

>  <Target> (218)
COX

>  <Form> (218)
Sodium Salt

>  <CAS> (218)
26159-34-2

>  <URL> (218)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C12H9N3O5S

>  <MolWeight> (219)
307.28196

>  <Cat> (219)
S1627

>  <Name> (219)
Nitazoxanide (NSC 697855)

>  <Synonyms> (219)
NTZ, NSC 697855

>  <Target> (219)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (219)
free base

>  <CAS> (219)
55981-09-4

>  <URL> (219)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C24H31FO6

>  <MolWeight> (220)
434.4977432

>  <Cat> (220)
S1628

>  <Name> (220)
Triamcinolone Acetonide

>  <Synonyms> (220)
N/A

>  <Target> (220)
Glucocorticoid Receptor

>  <Form> (220)
free base

>  <CAS> (220)
76-25-5

>  <URL> (220)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/04022413422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C29H53NO5

>  <MolWeight> (221)
495.73482

>  <Cat> (221)
S1629

>  <Name> (221)
Orlistat (Ro 18-0647)

>  <Synonyms> (221)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (221)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (221)
free base

>  <CAS> (221)
96829-58-2

>  <URL> (221)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C5H4N4O

>  <MolWeight> (222)
136.11146

>  <Cat> (222)
S1630

>  <Name> (222)
Allopurinol

>  <Synonyms> (222)
N/A

>  <Target> (222)
ROS

>  <Form> (222)
Free Base

>  <CAS> (222)
315-30-0

>  <URL> (222)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C5H4N4NaO+

>  <MolWeight> (223)
159.10123

>  <Cat> (223)
S1631

>  <Name> (223)
Allopurinol Sodium

>  <Synonyms> (223)
N/A

>  <Target> (223)
ROS

>  <Form> (223)
Sodium Salt

>  <CAS> (223)
17795-21-0

>  <URL> (223)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C31H33N3O6S

>  <MolWeight> (224)
575.67522

>  <Cat> (224)
S1633

>  <Name> (224)
Zafirlukast (ICI-204219)

>  <Synonyms> (224)
ICI-204219

>  <Target> (224)
LTR

>  <Form> (224)
free base

>  <CAS> (224)
107753-78-6

>  <URL> (224)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C13H18O2

>  <MolWeight> (225)
206.28082

>  <Cat> (225)
S1638

>  <Name> (225)
Ibuprofen (NSC 256857)

>  <Synonyms> (225)
Dolgesic,NSC 256857

>  <Target> (225)
COX

>  <Form> (225)
free base

>  <CAS> (225)
15687-27-1

>  <URL> (225)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C12H15N3O2S

>  <MolWeight> (226)
265.3314

>  <Cat> (226)
S1640

>  <Name> (226)
Albendazole (SKF-62979)

>  <Synonyms> (226)
SKF-62979

>  <Target> (226)
ADC Cytotoxin,Microtubule Associated

>  <Form> (226)
free base

>  <CAS> (226)
54965-21-8

>  <URL> (226)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C7H6ClN3O4S2

>  <MolWeight> (227)
295.72324

>  <Cat> (227)
S1641

>  <Name> (227)
Chlorothiazide

>  <Synonyms> (227)
N/A

>  <Target> (227)
Others

>  <Form> (227)
free base

>  <CAS> (227)
58-94-6

>  <URL> (227)
http://selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C24H40O4

>  <MolWeight> (228)
392.572

>  <Cat> (228)
S1643

>  <Name> (228)
Ursodiol

>  <Synonyms> (228)
Ursodeoxycholic acid, UDCA

>  <Target> (228)
FXR

>  <Form> (228)
free base

>  <CAS> (228)
128-13-2

>  <URL> (228)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C6H6N4O4

>  <MolWeight> (229)
198.13624

>  <Cat> (229)
S1644

>  <Name> (229)
Nitrofural

>  <Synonyms> (229)
Nitrofurazone

>  <Target> (229)
Anti-infection

>  <Form> (229)
free base

>  <CAS> (229)
59-87-0

>  <URL> (229)
http://selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C16H14O3

>  <MolWeight> (230)
254.28056

>  <Cat> (230)
S1645

>  <Name> (230)
Ketoprofen

>  <Synonyms> (230)
RP-19583

>  <Target> (230)
COX

>  <Form> (230)
free base

>  <CAS> (230)
22071-15-4

>  <URL> (230)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C10H13N5O4

>  <MolWeight> (231)
267.24132

>  <Cat> (231)
S1647

>  <Name> (231)
Adenosine

>  <Synonyms> (231)
N/A

>  <Target> (231)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (231)
free base

>  <CAS> (231)
58-61-7

>  <URL> (231)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C15H22O5

>  <MolWeight> (232)
282.33218

>  <Cat> (232)
S1282

>  <Name> (232)
Artemisinin

>  <Synonyms> (232)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (232)
ADC Cytotoxin,Anti-infection

>  <Form> (232)
free base

>  <CAS> (232)
63968-64-9

>  <URL> (232)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C19H28O8

>  <MolWeight> (233)
384.42082

>  <Cat> (233)
S2265

>  <Name> (233)
Artesunate (WR-256283)

>  <Synonyms> (233)
WR-256283

>  <Target> (233)
ADC Cytotoxin,STAT

>  <Form> (233)
free base

>  <CAS> (233)
88495-63-0

>  <URL> (233)
http://selleckchem.com/products/Artesunate.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C16H21N3O2

>  <MolWeight> (234)
287.35684

>  <Cat> (234)
S1649

>  <Name> (234)
Zolmitriptan

>  <Synonyms> (234)
BW-311C90

>  <Target> (234)
5-HT Receptor

>  <Form> (234)
free base

>  <CAS> (234)
139264-17-8

>  <URL> (234)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C10H14N2O5

>  <MolWeight> (235)
242.22856

>  <Cat> (235)
S1651

>  <Name> (235)
Telbivudine

>  <Synonyms> (235)
NV 02B

>  <Target> (235)
Reverse Transcriptase

>  <Form> (235)
free base

>  <CAS> (235)
3424-98-4

>  <URL> (235)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C13H12O2

>  <MolWeight> (236)
200.23318

>  <Cat> (236)
S1652

>  <Name> (236)
Monobenzone

>  <Synonyms> (236)
Benoquin

>  <Target> (236)
Tyrosinase

>  <Form> (236)
free base

>  <CAS> (236)
103-16-2

>  <URL> (236)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C20H28O2

>  <MolWeight> (237)
300.43512

>  <Cat> (237)
S1653

>  <Name> (237)
Tretinoin (NSC 122758)

>  <Synonyms> (237)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (237)
Retinoid Receptor

>  <Form> (237)
free base

>  <CAS> (237)
302-79-4

>  <URL> (237)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C19H20N2O2

>  <MolWeight> (238)
308.3743

>  <Cat> (238)
S1654

>  <Name> (238)
Phenylbutazone

>  <Synonyms> (238)
Butazolidine

>  <Target> (238)
Immunology & Inflammation related

>  <Form> (238)
free base

>  <CAS> (238)
50-33-9

>  <URL> (238)
http://selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C24H21F2NO3

>  <MolWeight> (239)
409.4252464

>  <Cat> (239)
S1655

>  <Name> (239)
Ezetimibe (SCH-58235)

>  <Synonyms> (239)
SCH-58235

>  <Target> (239)
LDL

>  <Form> (239)
free base

>  <CAS> (239)
163222-33-1

>  <URL> (239)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C19H27N3O5S2

>  <MolWeight> (240)
441.56478

>  <Cat> (240)
S1658

>  <Name> (240)
Dofetilide

>  <Synonyms> (240)
UK-68798

>  <Target> (240)
Potassium Channel

>  <Form> (240)
free base

>  <CAS> (240)
115256-11-6

>  <URL> (240)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C19H21N3O5

>  <MolWeight> (241)
371.38714

>  <Cat> (241)
S1662

>  <Name> (241)
Isradipine

>  <Synonyms> (241)
PN 200-110

>  <Target> (241)
Calcium Channel

>  <Form> (241)
free base

>  <CAS> (241)
75695-93-1

>  <URL> (241)
http://selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C18H22O2

>  <MolWeight> (242)
270.36608

>  <Cat> (242)
S1665

>  <Name> (242)
Estrone

>  <Synonyms> (242)
N/A

>  <Target> (242)
Estrogen/progestogen Receptor

>  <Form> (242)
free base

>  <CAS> (242)
53-16-7

>  <URL> (242)
http://selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C4H4FN3O

>  <MolWeight> (243)
129.0924632

>  <Cat> (243)
S1666

>  <Name> (243)
Flucytosine

>  <Synonyms> (243)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (243)
Fungal

>  <Form> (243)
free base

>  <CAS> (243)
2022-85-7

>  <URL> (243)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C24H31ClO7

>  <MolWeight> (244)
466.95174

>  <Cat> (244)
S1669

>  <Name> (244)
Loteprednol etabonate

>  <Synonyms> (244)
N/A

>  <Target> (244)
Glucocorticoid Receptor

>  <Form> (244)
free base

>  <CAS> (244)
82034-46-6

>  <URL> (244)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C6H13NO2

>  <MolWeight> (245)
131.17292

>  <Cat> (245)
S1671

>  <Name> (245)
(6-)¦Å-?Aminocaproic acid

>  <Synonyms> (245)
N/A

>  <Target> (245)
Others

>  <Form> (245)
free base

>  <CAS> (245)
60-32-2

>  <URL> (245)
http://selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C21H32O2

>  <MolWeight> (246)
316.47758

>  <Cat> (246)
S1914

>  <Name> (246)
Pregnenolone

>  <Synonyms> (246)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (246)
Estrogen/progestogen Receptor

>  <Form> (246)
free base

>  <CAS> (246)
145-13-1

>  <URL> (246)
http://selleckchem.com/products/pregnenolone.html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C21H36ClNO

>  <MolWeight> (247)
353.96964

>  <Cat> (247)
S1676

>  <Name> (247)
Amorolfine HCl

>  <Synonyms> (247)
Ro 14-4767 HCl

>  <Target> (247)
Fungal

>  <Form> (247)
Hydrochloride

>  <CAS> (247)
78613-38-4

>  <URL> (247)
http://selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C11H12Cl2N2O5

>  <MolWeight> (248)
323.12938

>  <Cat> (248)
S1677

>  <Name> (248)
Chloramphenicol

>  <Synonyms> (248)
Chloromycetin

>  <Target> (248)
Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (248)
free base

>  <CAS> (248)
56-75-7

>  <URL> (248)
http://selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C10H20N2S4

>  <MolWeight> (249)
296.5392

>  <Cat> (249)
S1680

>  <Name> (249)
Disulfiram (NSC 190940)

>  <Synonyms> (249)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (249)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (249)
free base

>  <CAS> (249)
97-77-8

>  <URL> (249)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C7H7NO3

>  <MolWeight> (250)
153.13538

>  <Cat> (250)
S1681

>  <Name> (250)
Mesalamine (5-ASA)

>  <Synonyms> (250)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (250)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (250)
free base

>  <CAS> (250)
89-57-6

>  <URL> (250)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C20H30BrNO3

>  <MolWeight> (251)
412.3611

>  <Cat> (251)
S1683

>  <Name> (251)
Ipratropium Bromide

>  <Synonyms> (251)
N/A

>  <Target> (251)
AChR

>  <Form> (251)
Bromide

>  <CAS> (251)
22254-24-6

>  <URL> (251)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C28H37FO7

>  <MolWeight> (252)
504.5875832

>  <Cat> (252)
S1688

>  <Name> (252)
Betamethasone Dipropionate

>  <Synonyms> (252)
SCH 11460

>  <Target> (252)
Glucocorticoid Receptor

>  <Form> (252)
Free Base

>  <CAS> (252)
5593-20-4

>  <URL> (252)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C22H28O5

>  <MolWeight> (253)
372.45472

>  <Cat> (253)
S1689

>  <Name> (253)
Meprednisone

>  <Synonyms> (253)
NSC 527579, SCH 4358

>  <Target> (253)
Glucocorticoid Receptor

>  <Form> (253)
free base

>  <CAS> (253)
1247-42-3

>  <URL> (253)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C27H37FO6

>  <MolWeight> (254)
476.5774832

>  <Cat> (254)
S1690

>  <Name> (254)
Betamethasone Valerate

>  <Synonyms> (254)
N/A

>  <Target> (254)
Glucocorticoid Receptor

>  <Form> (254)
free base

>  <CAS> (254)
2152-44-5

>  <URL> (254)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C19H24N2O2

>  <MolWeight> (255)
312.40606

>  <Cat> (255)
S1691

>  <Name> (255)
Praziquantel

>  <Synonyms> (255)
N/A

>  <Target> (255)
COVID-19,Parasite

>  <Form> (255)
free base

>  <CAS> (255)
55268-74-1

>  <URL> (255)
http://selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C6H14O6S2

>  <MolWeight> (256)
246.30176

>  <Cat> (256)
S1692

>  <Name> (256)
Busulfan (NSC-750)

>  <Synonyms> (256)
NSC-750

>  <Target> (256)
Apoptosis related,DNA alkylator

>  <Form> (256)
free base

>  <CAS> (256)
55-98-1

>  <URL> (256)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C9H11F2N3O4

>  <MolWeight> (257)
263.1981464

>  <Cat> (257)
S1714

>  <Name> (257)
Gemcitabine (LY-188011)

>  <Synonyms> (257)
LY-188011, NSC 613327

>  <Target> (257)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (257)
Free Base

>  <CAS> (257)
95058-81-4

>  <URL> (257)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C15H12N2O

>  <MolWeight> (258)
236.26858

>  <Cat> (258)
S1693

>  <Name> (258)
Carbamazepine

>  <Synonyms> (258)
NSC 169864

>  <Target> (258)
Autophagy,Sodium Channel

>  <Form> (258)
free base

>  <CAS> (258)
298-46-4

>  <URL> (258)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C21H30O5

>  <MolWeight> (259)
362.4599

>  <Cat> (259)
S1696

>  <Name> (259)
Hydrocortisone (NSC 10483)

>  <Synonyms> (259)
Cortisol

>  <Target> (259)
Glucocorticoid Receptor

>  <Form> (259)
free base

>  <CAS> (259)
50-23-7

>  <URL> (259)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C24H32O6

>  <MolWeight> (260)
416.50728

>  <Cat> (260)
S1701

>  <Name> (260)
Desonide

>  <Synonyms> (260)
N/A

>  <Target> (260)
Glucocorticoid Receptor

>  <Form> (260)
free base

>  <CAS> (260)
638-94-8

>  <URL> (260)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C10H12N4O3

>  <MolWeight> (261)
236.22728

>  <Cat> (261)
S1702

>  <Name> (261)
Didanosine

>  <Synonyms> (261)
N/A

>  <Target> (261)
Reverse Transcriptase

>  <Form> (261)
free base

>  <CAS> (261)
69655-05-6

>  <URL> (261)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04022413422D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C16H31NaO4

>  <MolWeight> (262)
310.40471

>  <Cat> (262)
S1703

>  <Name> (262)
Divalproex Sodium

>  <Synonyms> (262)
N/A

>  <Target> (262)
HDAC

>  <Form> (262)
Sodium Salt

>  <CAS> (262)
76584-70-8

>  <URL> (262)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C21H30O2

>  <MolWeight> (263)
314.4617

>  <Cat> (263)
S1705

>  <Name> (263)
Progesterone (NSC 9704)

>  <Synonyms> (263)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (263)
Estrogen/progestogen Receptor

>  <Form> (263)
free base

>  <CAS> (263)
57-83-0

>  <URL> (263)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C8H11N3O3S

>  <MolWeight> (264)
229.25624

>  <Cat> (264)
S1706

>  <Name> (264)
Lamivudine (BCH-189)

>  <Synonyms> (264)
GR109714X, BCH-189

>  <Target> (264)
COVID-19,Reverse Transcriptase

>  <Form> (264)
free base

>  <CAS> (264)
134678-17-4

>  <URL> (264)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C18H24O2

>  <MolWeight> (265)
272.38196

>  <Cat> (265)
S1709

>  <Name> (265)
Estradiol

>  <Synonyms> (265)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (265)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (265)
free base

>  <CAS> (265)
50-28-2

>  <URL> (265)
http://selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C21H15N3O4

>  <MolWeight> (266)
373.3615

>  <Cat> (266)
S1712

>  <Name> (266)
Deferasirox (ICL-670)

>  <Synonyms> (266)
CGP-72670, ICL-670

>  <Target> (266)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (266)
free base

>  <CAS> (266)
201530-41-8

>  <URL> (266)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C15H13N3O4S

>  <MolWeight> (267)
331.34642

>  <Cat> (267)
S1713

>  <Name> (267)
Piroxicam

>  <Synonyms> (267)
CP 16171

>  <Target> (267)
COX

>  <Form> (267)
free base

>  <CAS> (267)
36322-90-4

>  <URL> (267)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C21H27N5O4S

>  <MolWeight> (268)
445.53518

>  <Cat> (268)
S1715

>  <Name> (268)
Glipizide

>  <Synonyms> (268)
CP-28720,K 4024

>  <Target> (268)
Potassium Channel

>  <Form> (268)
free base

>  <CAS> (268)
29094-61-9

>  <URL> (268)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C23H28ClN3O5S

>  <MolWeight> (269)
494.00352

>  <Cat> (269)
S1716

>  <Name> (269)
Glyburide (Glibenclamide)

>  <Synonyms> (269)
Glibenclamide

>  <Target> (269)
Potassium Channel

>  <Form> (269)
free base

>  <CAS> (269)
10238-21-8

>  <URL> (269)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C20H32N5O8P

>  <MolWeight> (270)
501.470541

>  <Cat> (270)
S1718

>  <Name> (270)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (270)
GS 0840

>  <Target> (270)
Reverse Transcriptase

>  <Form> (270)
free base

>  <CAS> (270)
142340-99-6

>  <URL> (270)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  1  1  0  0  0  0
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 13  7  1  0  0  0  0
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  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C9H13N3O3

>  <MolWeight> (271)
211.21782

>  <Cat> (271)
S1719

>  <Name> (271)
Zalcitabine

>  <Synonyms> (271)
NSC 606170, Ro 24-2027/000

>  <Target> (271)
Reverse Transcriptase

>  <Form> (271)
free base

>  <CAS> (271)
7481-89-2

>  <URL> (271)
http://selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C9H7N7O2S

>  <MolWeight> (272)
277.26258

>  <Cat> (272)
S1721

>  <Name> (272)
Azathioprine

>  <Synonyms> (272)
BW 57-322

>  <Target> (272)
Rho

>  <Form> (272)
free base

>  <CAS> (272)
446-86-6

>  <URL> (272)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C19H16ClNO4

>  <MolWeight> (273)
357.78764

>  <Cat> (273)
S1723

>  <Name> (273)
Indomethacin (NSC-77541)

>  <Synonyms> (273)
Indometacin,NSC-77541

>  <Target> (273)
COX

>  <Form> (273)
free base

>  <CAS> (273)
53-86-1

>  <URL> (273)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C21H28O2

>  <MolWeight> (274)
312.44582

>  <Cat> (274)
S1727

>  <Name> (274)
Levonorgestrel

>  <Synonyms> (274)
D-Norgestrel

>  <Target> (274)
Estrogen/progestogen Receptor

>  <Form> (274)
free base

>  <CAS> (274)
797-63-7

>  <URL> (274)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C15H22O3

>  <MolWeight> (275)
250.33338

>  <Cat> (275)
S1729

>  <Name> (275)
Gemfibrozil

>  <Synonyms> (275)
CI-719

>  <Target> (275)
PPAR

>  <Form> (275)
free base

>  <CAS> (275)
25812-30-0

>  <URL> (275)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C16H16ClN3O3S

>  <MolWeight> (276)
365.83454

>  <Cat> (276)
S1730

>  <Name> (276)
Indapamide

>  <Synonyms> (276)
N/A

>  <Target> (276)
Others

>  <Form> (276)
free base

>  <CAS> (276)
26807-65-8

>  <URL> (276)
http://selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C22H30O5

>  <MolWeight> (277)
374.4706

>  <Cat> (277)
S1733

>  <Name> (277)
Methylprednisolone (NSC-19987)

>  <Synonyms> (277)
NSC-19987,U 7532

>  <Target> (277)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (277)
free base

>  <CAS> (277)
83-43-2

>  <URL> (277)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C14H13N3O4S2

>  <MolWeight> (278)
351.40072

>  <Cat> (278)
S1734

>  <Name> (278)
Meloxicam

>  <Synonyms> (278)
N/A

>  <Target> (278)
COX

>  <Form> (278)
free base

>  <CAS> (278)
71125-38-7

>  <URL> (278)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/04022413422D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C2H5NaO3S2

>  <MolWeight> (279)
164.17907

>  <Cat> (279)
S1735

>  <Name> (279)
Mesna

>  <Synonyms> (279)
N/A

>  <Target> (279)
Others

>  <Form> (279)
Sodium Salt

>  <CAS> (279)
19767-45-4

>  <URL> (279)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C11H15NO5

>  <MolWeight> (280)
241.2405

>  <Cat> (280)
S1736

>  <Name> (280)
Methocarbamol

>  <Synonyms> (280)
AHR 85

>  <Target> (280)
Carbonic Anhydrase

>  <Form> (280)
free base

>  <CAS> (280)
532-03-6

>  <URL> (280)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04022413422D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C33H30N4O2

>  <MolWeight> (281)
514.6169

>  <Cat> (281)
S1738

>  <Name> (281)
Telmisartan

>  <Synonyms> (281)
BIBR 277

>  <Target> (281)
Angiotensin Receptor

>  <Form> (281)
free base

>  <CAS> (281)
144701-48-4

>  <URL> (281)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04022413422D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C10H7N3S

>  <MolWeight> (282)
201.24768

>  <Cat> (282)
S1739

>  <Name> (282)
Thiabendazole

>  <Synonyms> (282)
N/A

>  <Target> (282)
P450 (e.g. CYP17)

>  <Form> (282)
free base

>  <CAS> (282)
148-79-8

>  <URL> (282)
http://selleckchem.com/products/Thiabendazole.html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C10H14O4

>  <MolWeight> (283)
198.21576

>  <Cat> (283)
S1740

>  <Name> (283)
Guaifenesin

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
free base

>  <CAS> (283)
93-14-1

>  <URL> (283)
http://selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/04022413422D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C15H14N4O

>  <MolWeight> (284)
266.29786

>  <Cat> (284)
S1742

>  <Name> (284)
Nevirapine (NSC 641530)

>  <Synonyms> (284)
NSC 641530,NVP

>  <Target> (284)
Reverse Transcriptase

>  <Form> (284)
free base

>  <CAS> (284)
129618-40-2

>  <URL> (284)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C21H26N2O7

>  <MolWeight> (285)
418.44034

>  <Cat> (285)
S1747

>  <Name> (285)
Nimodipine

>  <Synonyms> (285)
BAY E 9736

>  <Target> (285)
Autophagy,Calcium Channel

>  <Form> (285)
free base

>  <CAS> (285)
66085-59-4

>  <URL> (285)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C22H31NO3

>  <MolWeight> (286)
357.48644

>  <Cat> (286)
S1754

>  <Name> (286)
Oxybutynin

>  <Synonyms> (286)
N/A

>  <Target> (286)
AChR

>  <Form> (286)
Free Base

>  <CAS> (286)
5633-20-5

>  <URL> (286)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04022413422D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
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 29 30  1  0  0  0  0
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 40 43  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
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 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C50H46CaF2N2O8

>  <MolWeight> (287)
880.9836464

>  <Cat> (287)
S1759

>  <Name> (287)
Pitavastatin (NK-104) calcium

>  <Synonyms> (287)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (287)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (287)
Calcium salt

>  <CAS> (287)
147526-32-7

>  <URL> (287)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C5H5N3O

>  <MolWeight> (288)
123.1127

>  <Cat> (288)
S1762

>  <Name> (288)
Pyrazinamide

>  <Synonyms> (288)
Pyrazinoic Acid Amide

>  <Target> (288)
Bacterial

>  <Form> (288)
free base

>  <CAS> (288)
98-96-4

>  <URL> (288)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/04022413422D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 44  1  0  0  0  0
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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C46H54N6O8S2

>  <MolWeight> (289)
883.08636

>  <Cat> (289)
S1763

>  <Name> (289)
Quetiapine (ICI-204636) fumarate

>  <Synonyms> (289)
ICI-204636 fumarate

>  <Target> (289)
Dopamine Receptor

>  <Form> (289)
Fumarate

>  <CAS> (289)
111974-72-2

>  <URL> (289)
http://selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/04022413422D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
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 15  8  2  0  0  0  0
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 12 30  1  6  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C25H28N6O7S3

>  <MolWeight> (290)
620.72082

>  <Cat> (290)
S1768

>  <Name> (290)
Cefditoren Pivoxil

>  <Synonyms> (290)
ME-1207

>  <Target> (290)
Antibiotics,Bacterial

>  <Form> (290)
free base

>  <CAS> (290)
117467-28-4

>  <URL> (290)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C10H10N4O2S

>  <MolWeight> (291)
250.277

>  <Cat> (291)
S1770

>  <Name> (291)
Sulfadiazine

>  <Synonyms> (291)
N/A

>  <Target> (291)
Antibiotics

>  <Form> (291)
free base

>  <CAS> (291)
68-35-9

>  <URL> (291)
http://selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C18H18ClNS

>  <MolWeight> (292)
315.86022

>  <Cat> (292)
S1771

>  <Name> (292)
Chlorprothixene

>  <Synonyms> (292)
Minithixen,Truxal

>  <Target> (292)
Dopamine Receptor

>  <Form> (292)
free base

>  <CAS> (292)
113-59-7

>  <URL> (292)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C22H24N2O9

>  <MolWeight> (293)
460.43396

>  <Cat> (293)
S1773

>  <Name> (293)
Oxytetracycline (Terramycin)

>  <Synonyms> (293)
Terramycin

>  <Target> (293)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (293)
free base

>  <CAS> (293)
79-57-2

>  <URL> (293)
http://selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C5H5N5S

>  <MolWeight> (294)
167.1917

>  <Cat> (294)
S1774

>  <Name> (294)
Thioguanine (NSC 752)

>  <Synonyms> (294)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (294)
DNA Methyltransferase

>  <Form> (294)
free base

>  <CAS> (294)
154-42-7

>  <URL> (294)
http://selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/04022413422D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C6H12N3PS

>  <MolWeight> (295)
189.218341

>  <Cat> (295)
S1775

>  <Name> (295)
Thiotepa

>  <Synonyms> (295)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (295)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (295)
free base

>  <CAS> (295)
52-24-4

>  <URL> (295)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C8H10N2S

>  <MolWeight> (296)
166.2434

>  <Cat> (296)
S1777

>  <Name> (296)
Ethionamide

>  <Synonyms> (296)
Bayer 5312

>  <Target> (296)
Antibiotics

>  <Form> (296)
free base

>  <CAS> (296)
536-33-4

>  <URL> (296)
http://selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C10H11F3N2O5

>  <MolWeight> (297)
296.1999496

>  <Cat> (297)
S1778

>  <Name> (297)
Trifluridine (NSC 75520)

>  <Synonyms> (297)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (297)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (297)
free base

>  <CAS> (297)
70-00-8

>  <URL> (297)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C8H12N4O5

>  <MolWeight> (298)
244.20468

>  <Cat> (298)
S1782

>  <Name> (298)
Azacitidine (5-Azacytidine)

>  <Synonyms> (298)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (298)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (298)
free base

>  <CAS> (298)
320-67-2

>  <URL> (298)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C10H13N5O4

>  <MolWeight> (299)
267.24132

>  <Cat> (299)
S1784

>  <Name> (299)
Vidarabine

>  <Synonyms> (299)
N/A

>  <Target> (299)
DNA/RNA Synthesis

>  <Form> (299)
free base

>  <CAS> (299)
5536-17-4

>  <URL> (299)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04022413422D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
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 13 20  1  0  0  0  0
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  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C32H32O13S

>  <MolWeight> (300)
656.65368

>  <Cat> (300)
S1787

>  <Name> (300)
Teniposide

>  <Synonyms> (300)
NSC 122819, VM-26

>  <Target> (300)
Topoisomerase

>  <Form> (300)
free base

>  <CAS> (300)
29767-20-2

>  <URL> (300)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04022413422D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 30 31  2  0  0  0  0
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 33 20  1  0  0  0  0
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 31 35  1  0  0  0  0
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 26 37  1  6  0  0  0
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 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
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 54 55  1  0  0  0  0
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 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C43H51N3O11

>  <MolWeight> (301)
785.87854

>  <Cat> (301)
S1790

>  <Name> (301)
Rifaximin

>  <Synonyms> (301)
N/A

>  <Target> (301)
DNA/RNA Synthesis

>  <Form> (301)
free base

>  <CAS> (301)
80621-81-4

>  <URL> (301)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C25H38O5

>  <MolWeight> (302)
418.56622

>  <Cat> (302)
S1792

>  <Name> (302)
Simvastatin (MK 733)

>  <Synonyms> (302)
MK-0733, MK 733

>  <Target> (302)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (302)
free base

>  <CAS> (302)
79902-63-9

>  <URL> (302)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C23H32N2O5

>  <MolWeight> (303)
416.51058

>  <Cat> (303)
S1793

>  <Name> (303)
Ramipril

>  <Synonyms> (303)
HOE-498

>  <Target> (303)
ACE,RAAS

>  <Form> (303)
free base

>  <CAS> (303)
87333-19-5

>  <URL> (303)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C20H21ClO4

>  <MolWeight> (304)
360.83134

>  <Cat> (304)
S1794

>  <Name> (304)
Fenofibrate (NSC-281319)

>  <Synonyms> (304)
NSC-281319

>  <Target> (304)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (304)
free base

>  <CAS> (304)
49562-28-9

>  <URL> (304)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C24H33N3O4

>  <MolWeight> (305)
427.53652

>  <Cat> (305)
S1799

>  <Name> (305)
Ranolazine

>  <Synonyms> (305)
CVT 303, RS 43285-003

>  <Target> (305)
Calcium Channel

>  <Form> (305)
Free Base

>  <CAS> (305)
95635-55-5

>  <URL> (305)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C13H23ClN4O3S

>  <MolWeight> (306)
350.86472

>  <Cat> (306)
S1801

>  <Name> (306)
Ranitidine Hydrochloride

>  <Synonyms> (306)
AH19065

>  <Target> (306)
Histamine Receptor

>  <Form> (306)
Hydrochloride

>  <CAS> (306)
66357-59-3

>  <URL> (306)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C6H6N2O3

>  <MolWeight> (307)
154.12344

>  <Cat> (307)
S1806

>  <Name> (307)
Acipimox

>  <Synonyms> (307)
Olbemox,K-9321

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
51037-30-0

>  <URL> (307)
http://selleckchem.com/products/Acipimox.html

$$$$
Acyclovir.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C8H11N5O3

>  <MolWeight> (308)
225.20464

>  <Cat> (308)
S1807

>  <Name> (308)
Aciclovir (BW 248U)

>  <Synonyms> (308)
Acyclovir, Acycloguanosine, Zovirax, ACV, NSC 645011,BW 248U

>  <Target> (308)
Antiviral,Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (308)
free base

>  <CAS> (308)
59277-89-3

>  <URL> (308)
http://selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C17H18N2O6

>  <MolWeight> (309)
346.33462

>  <Cat> (309)
S1808

>  <Name> (309)
Nifedipine (BAY-a-1040)

>  <Synonyms> (309)
BAY-a-1040

>  <Target> (309)
Calcium Channel

>  <Form> (309)
free base

>  <CAS> (309)
21829-25-4

>  <URL> (309)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C6H9Cl2N7O

>  <MolWeight> (310)
266.08796

>  <Cat> (310)
S1811

>  <Name> (310)
Amiloride (MK-870) HCl

>  <Synonyms> (310)
MK-870 HCl

>  <Target> (310)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (310)
Hydrochloride

>  <CAS> (310)
2016-88-8

>  <URL> (310)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Amlodipine besylate.cdx
csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C26H31ClN2O8S

>  <MolWeight> (311)
567.05094

>  <Cat> (311)
S1813

>  <Name> (311)
Amlodipine Besylate

>  <Synonyms> (311)
N/A

>  <Target> (311)
Calcium Channel

>  <Form> (311)
Besylate

>  <CAS> (311)
111470-99-6

>  <URL> (311)
http://selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C9H5Cl2NO

>  <MolWeight> (312)
214.0481

>  <Cat> (312)
S1839

>  <Name> (312)
Chloroxine

>  <Synonyms> (312)
N/A

>  <Target> (312)
Bacterial

>  <Form> (312)
free base

>  <CAS> (312)
773-76-2

>  <URL> (312)
http://selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C9H16ClN3O2

>  <MolWeight> (313)
233.69524

>  <Cat> (313)
S1840

>  <Name> (313)
Lomustine

>  <Synonyms> (313)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (313)
DNA/RNA Synthesis

>  <Form> (313)
free base

>  <CAS> (313)
13010-47-4

>  <URL> (313)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C24H40O4

>  <MolWeight> (314)
392.572

>  <Cat> (314)
S1843

>  <Name> (314)
Chenodeoxycholic Acid

>  <Synonyms> (314)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (314)
FXR

>  <Form> (314)
free base

>  <CAS> (314)
474-25-9

>  <URL> (314)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C10H16N6S

>  <MolWeight> (315)
252.33924

>  <Cat> (315)
S1845

>  <Name> (315)
Cimetidine

>  <Synonyms> (315)
SKF-92334

>  <Target> (315)
Histamine Receptor

>  <Form> (315)
free base

>  <CAS> (315)
51481-61-9

>  <URL> (315)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C25H30ClNO5

>  <MolWeight> (316)
459.9624

>  <Cat> (316)
S1847

>  <Name> (316)
Clemastine (HS-592) fumarate

>  <Synonyms> (316)
HS-592 fumarate, Meclastine fumarate

>  <Target> (316)
Autophagy,Histamine Receptor,mTOR

>  <Form> (316)
Fumarate

>  <CAS> (316)
14976-57-9

>  <URL> (316)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C15H10O4

>  <MolWeight> (317)
254.2375

>  <Cat> (317)
S1849

>  <Name> (317)
Daidzein

>  <Synonyms> (317)
N/A

>  <Target> (317)
PPAR

>  <Form> (317)
free base

>  <CAS> (317)
486-66-8

>  <URL> (317)
http://selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C5H6N2OS

>  <MolWeight> (318)
142.17894

>  <Cat> (318)
S3138

>  <Name> (318)
Methylthiouracil

>  <Synonyms> (318)
NSC-193526, NSC-9378,MTU

>  <Target> (318)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (318)
free base

>  <CAS> (318)
56-04-2

>  <URL> (318)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C6H7N3O

>  <MolWeight> (319)
137.13928

>  <Cat> (319)
S1937

>  <Name> (319)
Isoniazid

>  <Synonyms> (319)
N/A

>  <Target> (319)
Fatty Acid Synthase

>  <Form> (319)
free base

>  <CAS> (319)
54-85-3

>  <URL> (319)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C18H20FN3O4

>  <MolWeight> (320)
361.3675032

>  <Cat> (320)
S1940

>  <Name> (320)
Levofloxacin

>  <Synonyms> (320)
Fluoroquinolone

>  <Target> (320)
Topoisomerase

>  <Form> (320)
Free Base

>  <CAS> (320)
100986-85-4

>  <URL> (320)
http://selleckchem.com/products/levofloxacin-levaquin.html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/04022413422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C24H32N2O9

>  <MolWeight> (321)
492.51888

>  <Cat> (321)
S1941

>  <Name> (321)
Enalapril Maleate

>  <Synonyms> (321)
MK-421 Maleate

>  <Target> (321)
ACE,RAAS

>  <Form> (321)
Maleate

>  <CAS> (321)
76095-16-4

>  <URL> (321)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C11H8O2

>  <MolWeight> (322)
172.18002

>  <Cat> (322)
S1949

>  <Name> (322)
Menadione (NSC 4170)

>  <Synonyms> (322)
Vitamin K3,NSC 4170

>  <Target> (322)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (322)
free base

>  <CAS> (322)
58-27-5

>  <URL> (322)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C4H12ClN5

>  <MolWeight> (323)
165.62458

>  <Cat> (323)
S1950

>  <Name> (323)
Metformin HCl

>  <Synonyms> (323)
1,1-Dimethylbiguanide HCl

>  <Target> (323)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (323)
Hydrochloride

>  <CAS> (323)
1115-70-4

>  <URL> (323)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C12H8O4

>  <MolWeight> (324)
216.18952

>  <Cat> (324)
S1952

>  <Name> (324)
Methoxsalen

>  <Synonyms> (324)
Xanthotoxin, NCI-C55903

>  <Target> (324)
P450 (e.g. CYP17)

>  <Form> (324)
free base

>  <CAS> (324)
298-81-7

>  <URL> (324)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C18H15Cl4N3O4

>  <MolWeight> (325)
479.1414

>  <Cat> (325)
S1956

>  <Name> (325)
Miconazole Nitrate

>  <Synonyms> (325)
NSC 169434 Nitrate

>  <Target> (325)
Fungal

>  <Form> (325)
Nitrate

>  <CAS> (325)
22832-87-7

>  <URL> (325)
http://selleckchem.com/products/Miconazole-nitrate.html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C12H14N2O2

>  <MolWeight> (326)
218.25176

>  <Cat> (326)
S1965

>  <Name> (326)
Primidone

>  <Synonyms> (326)
NCI-C56360

>  <Target> (326)
Sodium Channel

>  <Form> (326)
free base

>  <CAS> (326)
125-33-7

>  <URL> (326)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C14H18N2O2

>  <MolWeight> (327)
246.30492

>  <Cat> (327)
S1969

>  <Name> (327)
Nefiracetam

>  <Synonyms> (327)
DZL 221

>  <Target> (327)
GABA Receptor

>  <Form> (327)
free base

>  <CAS> (327)
77191-36-7

>  <URL> (327)
http://selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C8H9N3O4

>  <MolWeight> (328)
211.17476

>  <Cat> (328)
S1971

>  <Name> (328)
Nicorandil

>  <Synonyms> (328)
SG-75

>  <Target> (328)
Potassium Channel

>  <Form> (328)
free base

>  <CAS> (328)
65141-46-0

>  <URL> (328)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C32H37NO8

>  <MolWeight> (329)
563.63808

>  <Cat> (329)
S1972

>  <Name> (329)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (329)
Istubal,ICI 46474 Citrate

>  <Target> (329)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (329)
Citrate

>  <CAS> (329)
54965-24-1

>  <URL> (329)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C18H24BrNO4

>  <MolWeight> (330)
398.29146

>  <Cat> (330)
S1978

>  <Name> (330)
Methscopolamine

>  <Synonyms> (330)
N/A

>  <Target> (330)
AChR

>  <Form> (330)
quaternary-N bromide salt

>  <CAS> (330)
155-41-9

>  <URL> (330)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C7H10N2OS

>  <MolWeight> (331)
170.2321

>  <Cat> (331)
S1988

>  <Name> (331)
Propylthiouracil

>  <Synonyms> (331)
NSC 6498, NSC 70461

>  <Target> (331)
Peroxidases

>  <Form> (331)
free base

>  <CAS> (331)
51-52-5

>  <URL> (331)
http://selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C23H23ClFNO5

>  <MolWeight> (332)
447.8838232

>  <Cat> (332)
S2001

>  <Name> (332)
Elvitegravir (JTK-303)

>  <Synonyms> (332)
GS-9137,JTK-303,D06677

>  <Target> (332)
Integrase

>  <Form> (332)
free base

>  <CAS> (332)
697761-98-1

>  <URL> (332)
http://selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 23 11  1  0  0  0  0
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 23 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C29H41F2N5O

>  <MolWeight> (333)
513.6655464

>  <Cat> (333)
S2003

>  <Name> (333)
Maraviroc (UK-427857)

>  <Synonyms> (333)
Celsentri,UK-427857

>  <Target> (333)
CCR,HIV

>  <Form> (333)
free base

>  <CAS> (333)
376348-65-1

>  <URL> (333)
http://selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0239    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8115    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C20H21FN6O5

>  <MolWeight> (334)
444.4163432

>  <Cat> (334)
S2005

>  <Name> (334)
Raltegravir (MK-0518)

>  <Synonyms> (334)
MK-0518

>  <Target> (334)
Integrase

>  <Form> (334)
free base

>  <CAS> (334)
518048-05-0

>  <URL> (334)
http://selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C12H13ClN4

>  <MolWeight> (335)
248.71142

>  <Cat> (335)
S2006

>  <Name> (335)
Pyrimethamine

>  <Synonyms> (335)
RP 4753

>  <Target> (335)
DHFR

>  <Form> (335)
free base

>  <CAS> (335)
58-14-0

>  <URL> (335)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/04022413422D

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   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C20H17FO3S

>  <MolWeight> (336)
356.4105832

>  <Cat> (336)
S2007

>  <Name> (336)
Sulindac

>  <Synonyms> (336)
MK-231

>  <Target> (336)
COX

>  <Form> (336)
free base

>  <CAS> (336)
38194-50-2

>  <URL> (336)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C25H22O10

>  <MolWeight> (337)
482.43618

>  <Cat> (337)
S2357

>  <Name> (337)
Silibinin (NSC 651520)

>  <Synonyms> (337)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (337)
Others

>  <Form> (337)
free base

>  <CAS> (337)
22888-70-6

>  <URL> (337)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/04022413422D

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 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C25H22O10

>  <MolWeight> (338)
482.43618

>  <Cat> (338)
S2358

>  <Name> (338)
Silymarin

>  <Synonyms> (338)
Silybin B

>  <Target> (338)
Antioxidant

>  <Form> (338)
free base

>  <CAS> (338)
65666-07-1

>  <URL> (338)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C19H23NO4

>  <MolWeight> (339)
329.39022

>  <Cat> (339)
S2359

>  <Name> (339)
Sinomenine

>  <Synonyms> (339)
Cucoline, Kukoline

>  <Target> (339)
Immunology & Inflammation related

>  <Form> (339)
free base

>  <CAS> (339)
115-53-7

>  <URL> (339)
http://selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Synephrine.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C9H13NO2

>  <MolWeight> (340)
167.20502

>  <Cat> (340)
S2362

>  <Name> (340)
Synephrine

>  <Synonyms> (340)
Oxedrine

>  <Target> (340)
Adrenergic Receptor

>  <Form> (340)
free base

>  <CAS> (340)
94-07-5

>  <URL> (340)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tanshinone I.cdx
csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C18H12O3

>  <MolWeight> (341)
276.28608

>  <Cat> (341)
S2364

>  <Name> (341)
Tanshinone I

>  <Synonyms> (341)
N/A

>  <Target> (341)
Phospholipase (e.g. PLA)

>  <Form> (341)
free base

>  <CAS> (341)
568-73-0

>  <URL> (341)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C19H18O3

>  <MolWeight> (342)
294.34442

>  <Cat> (342)
S2365

>  <Name> (342)
Tanshinone IIA

>  <Synonyms> (342)
Tanshinone B

>  <Target> (342)
Lipase

>  <Form> (342)
free base

>  <CAS> (342)
568-72-9

>  <URL> (342)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04022413422D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C33H42O19

>  <MolWeight> (343)
742.67518

>  <Cat> (343)
S2369

>  <Name> (343)
Troxerutin

>  <Synonyms> (343)
N/A

>  <Target> (343)
NLR,ROS

>  <Form> (343)
free base

>  <CAS> (343)
7085-55-4

>  <URL> (343)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C30H48O3

>  <MolWeight> (344)
456.70032

>  <Cat> (344)
S2370

>  <Name> (344)
Ursolic Acid

>  <Synonyms> (344)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
77-52-1

>  <URL> (344)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C21H27ClN2O3

>  <MolWeight> (345)
390.90368

>  <Cat> (345)
S2373

>  <Name> (345)
Yohimbine HCl

>  <Synonyms> (345)
Antagonil

>  <Target> (345)
Adrenergic Receptor

>  <Form> (345)
Hydrochloride

>  <CAS> (345)
65-19-0

>  <URL> (345)
http://selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C11H12N2O3

>  <MolWeight> (346)
220.22458

>  <Cat> (346)
S2374

>  <Name> (346)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (346)
NSC-92523

>  <Target> (346)
Others

>  <Form> (346)
free base

>  <CAS> (346)
56-69-9

>  <URL> (346)
http://selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 16  9  1  0  0  0  0
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  4 22  1  1  0  0  0
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  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C21H22O9

>  <MolWeight> (347)
418.39398

>  <Cat> (347)
S2375

>  <Name> (347)
Aloin

>  <Synonyms> (347)
Barbaloin, Barbalin

>  <Target> (347)
Tyrosinase

>  <Form> (347)
free base

>  <CAS> (347)
1415-73-2

>  <URL> (347)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/04022413422D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C42H65NO16

>  <MolWeight> (348)
839.9626

>  <Cat> (348)
S2376

>  <Name> (348)
Ammonium Glycyrrhizinate

>  <Synonyms> (348)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (348)
Dehydrogenase,High-mobility Group

>  <Form> (348)
Glycyrrhizic acid salt

>  <CAS> (348)
1407-03-0

>  <URL> (348)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C21H30BrNO4

>  <MolWeight> (349)
440.3712

>  <Cat> (349)
S2378

>  <Name> (349)
Butylscopolamine Bromide

>  <Synonyms> (349)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (349)
AChR

>  <Form> (349)
Bromide

>  <CAS> (349)
149-64-4

>  <URL> (349)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Dioscin.cdx
csChFnd80/04022413422D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061    4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C45H72O16

>  <MolWeight> (350)
869.04358

>  <Cat> (350)
S2379

>  <Name> (350)
Dioscin

>  <Synonyms> (350)
Collettiside III, Saponin

>  <Target> (350)
Others

>  <Form> (350)
free base

>  <CAS> (350)
19057-60-4

>  <URL> (350)
http://selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C16H12O6

>  <MolWeight> (351)
300.26288

>  <Cat> (351)
S2380

>  <Name> (351)
Diosmetin

>  <Synonyms> (351)
Luteolin 4-methyl ether

>  <Target> (351)
P450 (e.g. CYP17)

>  <Form> (351)
free base

>  <CAS> (351)
520-34-3

>  <URL> (351)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C6H14O6

>  <MolWeight> (352)
182.17176

>  <Cat> (352)
S2381

>  <Name> (352)
D-Mannitol

>  <Synonyms> (352)
Osmitrol

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
69-65-8

>  <URL> (352)
http://selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C13H18O7

>  <MolWeight> (353)
286.27782

>  <Cat> (353)
S2383

>  <Name> (353)
Gastrodin

>  <Synonyms> (353)
Gastrodine

>  <Target> (353)
Immunology & Inflammation related

>  <Form> (353)
free base

>  <CAS> (353)
62499-27-8

>  <URL> (353)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hematoxylin.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    4.1722    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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 13  2  1  0  0  0  0
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 10 20  1  0  0  0  0
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  1 22  1  6  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C16H14O6

>  <MolWeight> (354)
302.27876

>  <Cat> (354)
S2384

>  <Name> (354)
Hematoxylin

>  <Synonyms> (354)
Hydroxybrazilin

>  <Target> (354)
Dyes

>  <Form> (354)
free base

>  <CAS> (354)
517-28-2

>  <URL> (354)
http://selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

$$$$
Indirubin.cdx
csChFnd80/04022413422D

 20 23  0  0  0  0  0  0  0  0999 V2000
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    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C16H10N2O2

>  <MolWeight> (355)
262.2628

>  <Cat> (355)
S2386

>  <Name> (355)
Indirubin?(NSC 105327)

>  <Synonyms> (355)
NSC 105327

>  <Target> (355)
GSK-3

>  <Form> (355)
free base

>  <CAS> (355)
479-41-4

>  <URL> (355)
http://selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/04022413422D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C32H45BrN2O8

>  <MolWeight> (356)
665.6123

>  <Cat> (356)
S2387

>  <Name> (356)
Lappaconite HBr

>  <Synonyms> (356)
N/A

>  <Target> (356)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (356)
Hydrobromide

>  <CAS> (356)
97792-45-5

>  <URL> (356)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C7H15NO3

>  <MolWeight> (357)
161.1989

>  <Cat> (357)
S2388

>  <Name> (357)
L-carnitine

>  <Synonyms> (357)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (357)
Others

>  <Form> (357)
quaternary-N  salt

>  <CAS> (357)
541-15-1

>  <URL> (357)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04022413422D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C27H34O14

>  <MolWeight> (358)
582.55046

>  <Cat> (358)
S2389

>  <Name> (358)
Naringin Dihydrochalcone

>  <Synonyms> (358)
N/A

>  <Target> (358)
P450 (e.g. CYP17)

>  <Form> (358)
free base

>  <CAS> (358)
18916-17-1

>  <URL> (358)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C20H22O8

>  <MolWeight> (359)
390.38388

>  <Cat> (359)
S2390

>  <Name> (359)
Polydatin

>  <Synonyms> (359)
Piceid

>  <Target> (359)
Phospholipase (e.g. PLA)

>  <Form> (359)
free base

>  <CAS> (359)
65914-17-2

>  <URL> (359)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/04022413422D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C34H56N2O12

>  <MolWeight> (360)
684.81464

>  <Cat> (360)
S1856

>  <Name> (360)
Metoprolol Tartrate

>  <Synonyms> (360)
CGP 2175E

>  <Target> (360)
Adrenergic Receptor

>  <Form> (360)
Tartrate

>  <CAS> (360)
56392-17-7

>  <URL> (360)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C13H12N2O5S

>  <MolWeight> (361)
308.30978

>  <Cat> (361)
S2040

>  <Name> (361)
Nimesulide

>  <Synonyms> (361)
N/A

>  <Target> (361)
COX

>  <Form> (361)
free base

>  <CAS> (361)
51803-78-2

>  <URL> (361)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/04022413422D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C12H19NO10

>  <MolWeight> (362)
337.27996

>  <Cat> (362)
S2615

>  <Name> (362)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (362)
Levophed

>  <Target> (362)
Adrenergic Receptor

>  <Form> (362)
bitartrate monohydrate

>  <CAS> (362)
108341-18-0

>  <URL> (362)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/04022413422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C24H31NO8

>  <MolWeight> (363)
461.50484

>  <Cat> (363)
S2054

>  <Name> (363)
Orphenadrine Citrate

>  <Synonyms> (363)
N/A

>  <Target> (363)
AChR

>  <Form> (363)
Citrate

>  <CAS> (363)
4682-36-4

>  <URL> (363)
http://selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C22H28N2O11

>  <MolWeight> (364)
496.46452

>  <Cat> (364)
S2052

>  <Name> (364)
Oxytetracycline Dihydrate

>  <Synonyms> (364)
N/A

>  <Target> (364)
Antibiotics,Bacterial

>  <Form> (364)
Dihydrate

>  <CAS> (364)
6153-64-6

>  <URL> (364)
http://selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C19H21ClN2O3S

>  <MolWeight> (365)
392.89964

>  <Cat> (365)
S2046

>  <Name> (365)
Pioglitazone HCl

>  <Synonyms> (365)
AD-4833, U-72107E

>  <Target> (365)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (365)
Hydrochloride

>  <CAS> (365)
112529-15-4

>  <URL> (365)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C14H27N3O2

>  <MolWeight> (366)
269.38308

>  <Cat> (366)
S2594

>  <Name> (366)
Pramiracetam

>  <Synonyms> (366)
CI-879,Pramistar

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
68497-62-1

>  <URL> (366)
http://selleckchem.com/products/pramiracetam.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C16H13Cl3N2OS

>  <MolWeight> (367)
387.71122

>  <Cat> (367)
S1910

>  <Name> (367)
Tioconazole

>  <Synonyms> (367)
UK-20349

>  <Target> (367)
Fungal

>  <Form> (367)
free base

>  <CAS> (367)
65899-73-2

>  <URL> (367)
http://selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C13H21ClN6O4

>  <MolWeight> (368)
360.79664

>  <Cat> (368)
S1876

>  <Name> (368)
Valaciclovir HCl

>  <Synonyms> (368)
N/A

>  <Target> (368)
CMV

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
124832-27-5

>  <URL> (368)
http://selleckchem.com/products/valaciclovir-hcl.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C15H17FN4O3

>  <MolWeight> (369)
320.3188832

>  <Cat> (369)
S1756

>  <Name> (369)
Enoxacin

>  <Synonyms> (369)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (369)
Topoisomerase

>  <Form> (369)
free base

>  <CAS> (369)
74011-58-8

>  <URL> (369)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C20H22O3

>  <MolWeight> (370)
310.38688

>  <Cat> (370)
S1904

>  <Name> (370)
Avobenzone

>  <Synonyms> (370)
Butyl methoxydibenzoylmethane, BF2AVB

>  <Target> (370)
Others

>  <Form> (370)
free base

>  <CAS> (370)
70356-09-1

>  <URL> (370)
http://selleckchem.com/products/Avobenzone(Parsol-1789).html

$$$$
Lapatinib freebase.cdx
csChFnd80/04022413422D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.0945    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3649    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 28  2  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C29H26ClFN4O4S

>  <MolWeight> (371)
581.0575432

>  <Cat> (371)
S2111

>  <Name> (371)
Lapatinib (GW-572016)

>  <Synonyms> (371)
GSK572016, GW2016

>  <Target> (371)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (371)
free base

>  <CAS> (371)
231277-92-2

>  <URL> (371)
http://selleckchem.com/products/lapatinib.html

$$$$
PA-824.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C14H12F3N3O5

>  <MolWeight> (372)
359.2573896

>  <Cat> (372)
S1162

>  <Name> (372)
Pretomanid (PA-824)

>  <Synonyms> (372)
N/A

>  <Target> (372)
Bacterial

>  <Form> (372)
free base

>  <CAS> (372)
187235-37-6

>  <URL> (372)
http://selleckchem.com/products/pa-824.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C25H30ClI2NO3

>  <MolWeight> (373)
681.77254

>  <Cat> (373)
S1979

>  <Name> (373)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (373)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (373)
Autophagy,Potassium Channel

>  <Form> (373)
Hydrochloride

>  <CAS> (373)
19774-82-4

>  <URL> (373)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C18H24FN3O6S

>  <MolWeight> (374)
429.4630632

>  <Cat> (374)
S1855

>  <Name> (374)
Pefloxacin Mesylate

>  <Synonyms> (374)
Pefloxacinium mesylate

>  <Target> (374)
Bacterial

>  <Form> (374)
Mesylate

>  <CAS> (374)
70458-95-6

>  <URL> (374)
http://selleckchem.com/products/pefloxacin-mesylate.html

$$$$
MK-2048.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C21H21ClFN5O4

>  <MolWeight> (375)
461.8739432

>  <Cat> (375)
S2765

>  <Name> (375)
MK-2048

>  <Synonyms> (375)
N/A

>  <Target> (375)
Integrase

>  <Form> (375)
free base

>  <CAS> (375)
869901-69-9

>  <URL> (375)
http://selleckchem.com/products/mk-2048.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (376)
376

>  <Formula> (376)
C19H17ClN2O3

>  <MolWeight> (376)
356.80288

>  <Cat> (376)
S2787

>  <Name> (376)
Laquinimod

>  <Synonyms> (376)
ABR-215062, LAQ

>  <Target> (376)
Immunology & Inflammation related

>  <Form> (376)
free base

>  <CAS> (376)
248281-84-7

>  <URL> (376)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C20H24N4O4

>  <MolWeight> (377)
384.42896

>  <Cat> (377)
S2790

>  <Name> (377)
Istradefylline

>  <Synonyms> (377)
KW-6002

>  <Target> (377)
Adenosine Receptor

>  <Form> (377)
free base

>  <CAS> (377)
155270-99-8

>  <URL> (377)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (378)
378

>  <Formula> (378)
C26H25F9N2O4

>  <MolWeight> (378)
600.4733288

>  <Cat> (378)
S2792

>  <Name> (378)
Torcetrapib

>  <Synonyms> (378)
CP-529414

>  <Target> (378)
CETP

>  <Form> (378)
free base

>  <CAS> (378)
262352-17-0

>  <URL> (378)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Rimonabant.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (379)
379

>  <Formula> (379)
C22H21Cl3N4O

>  <MolWeight> (379)
463.78734

>  <Cat> (379)
S3021

>  <Name> (379)
Rimonabant (SR141716)

>  <Synonyms> (379)
SR141716

>  <Target> (379)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (379)
free base

>  <CAS> (379)
168273-06-1

>  <URL> (379)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C45H57NO14

>  <MolWeight> (380)
835.93238

>  <Cat> (380)
S3022

>  <Name> (380)
Cabazitaxel (XRP6258)

>  <Synonyms> (380)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (380)
Autophagy,Microtubule Associated

>  <Form> (380)
free base

>  <CAS> (380)
183133-96-2

>  <URL> (380)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C12H17NO3

>  <MolWeight> (381)
223.26828

>  <Cat> (381)
S3023

>  <Name> (381)
Bufexamac

>  <Synonyms> (381)
Bufexamic acid

>  <Target> (381)
COX,IFN

>  <Form> (381)
free base

>  <CAS> (381)
2438-72-4

>  <URL> (381)
http://selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/04022413422D

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    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C9H7Cl2N5

>  <MolWeight> (382)
256.09138

>  <Cat> (382)
S3024

>  <Name> (382)
Lamotrigine

>  <Synonyms> (382)
BW-430C,LTG

>  <Target> (382)
5-HT Receptor,Sodium Channel

>  <Form> (382)
free base

>  <CAS> (382)
84057-84-1

>  <URL> (382)
http://selleckchem.com/products/lamotrigine.html

$$$$
Lonafarnib.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C27H31Br2ClN4O2

>  <MolWeight> (383)
638.82164

>  <Cat> (383)
S2797

>  <Name> (383)
Lonafarnib (SCH66336)

>  <Synonyms> (383)
SCH66336

>  <Target> (383)
Ras,Transferase

>  <Form> (383)
free base

>  <CAS> (383)
193275-84-2

>  <URL> (383)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C9H14ClNO2

>  <MolWeight> (384)
203.66596

>  <Cat> (384)
S2438

>  <Name> (384)
Synephrine HCl

>  <Synonyms> (384)
N/A

>  <Target> (384)
Adrenergic Receptor

>  <Form> (384)
Hydrochloride

>  <CAS> (384)
5985-28-4

>  <URL> (384)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04022413422D

 53 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C41H42N4O8

>  <MolWeight> (385)
718.79418

>  <Cat> (385)
S1786

>  <Name> (385)
Verteporfin (CL 318952)

>  <Synonyms> (385)
CL 318952, Visudyne

>  <Target> (385)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (385)
free base

>  <CAS> (385)
129497-78-5

>  <URL> (385)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C38H54N6O11S

>  <MolWeight> (386)
802.93396

>  <Cat> (386)
S1457

>  <Name> (386)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (386)
BMS-232632-05, Reyataz

>  <Target> (386)
HIV Protease

>  <Form> (386)
Sulfate

>  <CAS> (386)
229975-97-7

>  <URL> (386)
http://selleckchem.com/products/Atazanavir.html

$$$$
GSK2118436.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C23H20F3N5O2S2

>  <MolWeight> (387)
519.5624096

>  <Cat> (387)
S2807

>  <Name> (387)
Dabrafenib (GSK2118436)

>  <Synonyms> (387)
GSK2118436A

>  <Target> (387)
Raf

>  <Form> (387)
free base

>  <CAS> (387)
1195765-45-7

>  <URL> (387)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
BYL-719.cdx
csChFnd80/04022413422D

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   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C19H22F3N5O2S

>  <MolWeight> (388)
441.4704896

>  <Cat> (388)
S2814

>  <Name> (388)
Alpelisib (BYL719)

>  <Synonyms> (388)
N/A

>  <Target> (388)
PI3K

>  <Form> (388)
free base

>  <CAS> (388)
1217486-61-7

>  <URL> (388)
http://selleckchem.com/products/byl719.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04022413422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C23H35NaO7

>  <MolWeight> (389)
446.50957

>  <Cat> (389)
S3036

>  <Name> (389)
Pravastatin sodium

>  <Synonyms> (389)
CS-514 Sodium

>  <Target> (389)
HMG-CoA Reductase

>  <Form> (389)
sodium

>  <CAS> (389)
81131-70-6

>  <URL> (389)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C27H30ClNO10

>  <MolWeight> (390)
563.9808

>  <Cat> (390)
S3035

>  <Name> (390)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (390)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (390)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (390)
Hydrochloride

>  <CAS> (390)
23541-50-6

>  <URL> (390)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C15H10O7

>  <MolWeight> (391)
302.2357

>  <Cat> (391)
S2391

>  <Name> (391)
Quercetin (NSC 9221)

>  <Synonyms> (391)
Sophoretin, C.I. 75720

>  <Target> (391)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (391)
Free Base

>  <CAS> (391)
117-39-5

>  <URL> (391)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sorbitol.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C6H14O6

>  <MolWeight> (392)
182.17176

>  <Cat> (392)
S2393

>  <Name> (392)
Sorbitol

>  <Synonyms> (392)
Glucitol

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <CAS> (392)
50-70-4

>  <URL> (392)
http://selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Salidroside.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C14H20O7

>  <MolWeight> (393)
300.3044

>  <Cat> (393)
S2396

>  <Name> (393)
Salidroside

>  <Synonyms> (393)
Rhodioloside

>  <Target> (393)
Mitophagy,mTOR,PREP

>  <Form> (393)
free base

>  <CAS> (393)
10338-51-9

>  <URL> (393)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C21H22ClNO4

>  <MolWeight> (394)
387.85668

>  <Cat> (394)
S2397

>  <Name> (394)
Palmatine chloride

>  <Synonyms> (394)
N/A

>  <Target> (394)
Calcium Channel

>  <Form> (394)
Chloride

>  <CAS> (394)
10605-02-4

>  <URL> (394)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
Pramipexole.cdx
csChFnd80/04022413422D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C10H21Cl2N3OS

>  <MolWeight> (395)
302.26424

>  <Cat> (395)
S2011

>  <Name> (395)
Pramipexole 2HCl Monohydrate

>  <Synonyms> (395)
N/A

>  <Target> (395)
Dopamine Receptor

>  <Form> (395)
Dihydrochloride monohydrate

>  <CAS> (395)
191217-81-9

>  <URL> (395)
http://selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C11H12ClNO3S

>  <MolWeight> (396)
273.73588

>  <Cat> (396)
S2021

>  <Name> (396)
Chlormezanone

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
80-77-3

>  <URL> (396)
http://selleckchem.com/products/Chlormezanone(Trancopal).html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/04022413422D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
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 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C33H34N6O6

>  <MolWeight> (397)
610.65966

>  <Cat> (397)
S2037

>  <Name> (397)
Candesartan Cilexetil

>  <Synonyms> (397)
TCV-116

>  <Target> (397)
Angiotensin Receptor

>  <Form> (397)
free base

>  <CAS> (397)
145040-37-5

>  <URL> (397)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
dextrose.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C6H12O6

>  <MolWeight> (398)
180.15588

>  <Cat> (398)
S2123

>  <Name> (398)
Dextrose

>  <Synonyms> (398)
D-glucose

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
50-99-7

>  <URL> (398)
http://selleckchem.com/products/Dextrose(D-glucose).html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C5H10O5

>  <MolWeight> (399)
150.1299

>  <Cat> (399)
S2124

>  <Name> (399)
Xylose

>  <Synonyms> (399)
Wood sugar

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
25990-60-7, 58-86-6

>  <URL> (399)
http://selleckchem.com/products/Xylose.html

$$$$
mestranol.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C21H26O2

>  <MolWeight> (400)
310.42994

>  <Cat> (400)
S2125

>  <Name> (400)
Mestranol

>  <Synonyms> (400)
N/A

>  <Target> (400)
Estrogen/progestogen Receptor

>  <Form> (400)
free base

>  <CAS> (400)
72-33-3

>  <URL> (400)
http://selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C24H28N2O3

>  <MolWeight> (401)
392.49072

>  <Cat> (401)
S2126

>  <Name> (401)
Naftopidil

>  <Synonyms> (401)
KT-611

>  <Target> (401)
Adrenergic Receptor

>  <Form> (401)
Free Base

>  <CAS> (401)
57149-07-2

>  <URL> (401)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C16H21NO3

>  <MolWeight> (402)
275.34284

>  <Cat> (402)
S2127

>  <Name> (402)
S-(+)-Rolipram

>  <Synonyms> (402)
N/A

>  <Target> (402)
PDE

>  <Form> (402)
free base

>  <CAS> (402)
85416-73-5

>  <URL> (402)
http://selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/04022413422D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (403)
403

>  <Formula> (403)
C34H50N2O11S

>  <MolWeight> (403)
694.8326

>  <Cat> (403)
S2130

>  <Name> (403)
Atropine sulfate monohydrate

>  <Synonyms> (403)
N/A

>  <Target> (403)
AChR,ADC Cytotoxin

>  <Form> (403)
Sulfate monohydrate

>  <CAS> (403)
5908-99-6

>  <URL> (403)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C17H14Cl2F2N2O3

>  <MolWeight> (404)
403.2074664

>  <Cat> (404)
S2131

>  <Name> (404)
Roflumilast (B9302-107)

>  <Synonyms> (404)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (404)
PDE

>  <Form> (404)
free base

>  <CAS> (404)
162401-32-3

>  <URL> (404)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (405)
405

>  <Formula> (405)
C21H19ClN4O4

>  <MolWeight> (405)
426.85296

>  <Cat> (405)
S1164

>  <Name> (405)
Lenvatinib (E7080)

>  <Synonyms> (405)
N/A

>  <Target> (405)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (405)
free base

>  <CAS> (405)
417716-92-8

>  <URL> (405)
http://selleckchem.com/products/E7080.html

$$$$
Biotin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (406)
406

>  <Formula> (406)
C10H16N2O3S

>  <MolWeight> (406)
244.31064

>  <Cat> (406)
S3130

>  <Name> (406)
Biotin (Vitamin B7)

>  <Synonyms> (406)
N/A

>  <Target> (406)
Dyes,Vitamin

>  <Form> (406)
free base

>  <CAS> (406)
58-85-5

>  <URL> (406)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04022413422D

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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C24H31FO6

>  <MolWeight> (407)
434.4977432

>  <Cat> (407)
S3124

>  <Name> (407)
Dexamethasone Acetate

>  <Synonyms> (407)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (407)
Complement System,COVID-19,IL Receptor

>  <Form> (407)
free base

>  <CAS> (407)
1177-87-3

>  <URL> (407)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C24H32O4

>  <MolWeight> (408)
384.50848

>  <Cat> (408)
S3160

>  <Name> (408)
Ethynodiol diacetate

>  <Synonyms> (408)
8080 CB,Ethynodiol acetate

>  <Target> (408)
Estrogen/progestogen Receptor

>  <Form> (408)
free base

>  <CAS> (408)
297-76-7

>  <URL> (408)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C17H22ClNO

>  <MolWeight> (409)
291.81568

>  <Cat> (409)
S3175

>  <Name> (409)
Atomoxetine HCl

>  <Synonyms> (409)
LY 139603 HCl

>  <Target> (409)
5-HT Receptor

>  <Form> (409)
HCl

>  <CAS> (409)
82248-59-7

>  <URL> (409)
http://selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
Moguisteine.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C16H21NO5S

>  <MolWeight> (410)
339.40664

>  <Cat> (410)
S3104

>  <Name> (410)
Moguisteine

>  <Synonyms> (410)
BBR-2173

>  <Target> (410)
Others

>  <Form> (410)
free base

>  <CAS> (410)
119637-67-1

>  <URL> (410)
http://selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C19H21FN2O4

>  <MolWeight> (411)
360.3794432

>  <Cat> (411)
S3105

>  <Name> (411)
Nadifloxacin

>  <Synonyms> (411)
OPC-7251

>  <Target> (411)
Antibiotics

>  <Form> (411)
free base

>  <CAS> (411)
124858-35-1

>  <URL> (411)
http://selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C20H24ClN

>  <MolWeight> (412)
313.86426

>  <Cat> (412)
S3183

>  <Name> (412)
Amitriptyline HCl

>  <Synonyms> (412)
N/A

>  <Target> (412)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (412)
HCl

>  <CAS> (412)
549-18-8

>  <URL> (412)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C26H26F3N3O3

>  <MolWeight> (413)
485.4981496

>  <Cat> (413)
S2151

>  <Name> (413)
Sonidegib (NVP-LDE225)

>  <Synonyms> (413)
Erismodegib

>  <Target> (413)
Hedgehog/Smoothened

>  <Form> (413)
free base

>  <CAS> (413)
956697-53-3

>  <URL> (413)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/04022413422D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C34H41N7O5

>  <MolWeight> (414)
627.73324

>  <Cat> (414)
S2154

>  <Name> (414)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (414)
BIBR-1048

>  <Target> (414)
Thrombin

>  <Form> (414)
free base

>  <CAS> (414)
211915-06-9

>  <URL> (414)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/04022413422D

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    8.5868    8.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    9.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    9.5904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917   10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017   11.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543   11.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
  2 21  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
  1 25  1  1  0  0  0
  7 26  1  1  0  0  0
  4 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C22H31N3O6S2

>  <MolWeight> (415)
497.62804

>  <Cat> (415)
S2159

>  <Name> (415)
Tebipenem Pivoxil

>  <Synonyms> (415)
L-084, ME1211,TBPM-PI,LJC 11036

>  <Target> (415)
Antibiotics

>  <Form> (415)
free base

>  <CAS> (415)
161715-24-8

>  <URL> (415)
http://selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
Daphnetin.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C9H6O4

>  <MolWeight> (416)
178.14154

>  <Cat> (416)
S2554

>  <Name> (416)
Daphnetin

>  <Synonyms> (416)
N/A

>  <Target> (416)
EGFR,PKA,PKC

>  <Form> (416)
free base

>  <CAS> (416)
486-35-1

>  <URL> (416)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C7H17Cl2N2O3P

>  <MolWeight> (417)
279.101241

>  <Cat> (417)
S2057

>  <Name> (417)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (417)
Cytoxan Monohydrate

>  <Target> (417)
DNA alkylator

>  <Form> (417)
Monohydrate

>  <CAS> (417)
6055-19-2

>  <URL> (417)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
MLN2238.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C14H19BCl2N2O4

>  <MolWeight> (418)
361.02866

>  <Cat> (418)
S2180

>  <Name> (418)
Ixazomib (MLN2238)

>  <Synonyms> (418)
N/A

>  <Target> (418)
Autophagy,Proteasome

>  <Form> (418)
Free Base

>  <CAS> (418)
1072833-77-2

>  <URL> (418)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C19H19ClN2

>  <MolWeight> (419)
310.82056

>  <Cat> (419)
S4012

>  <Name> (419)
Desloratadine

>  <Synonyms> (419)
SCH-34117, NSC 675447

>  <Target> (419)
Histamine Receptor

>  <Form> (419)
free base

>  <CAS> (419)
100643-71-8

>  <URL> (419)
http://selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C7H10ClN3O3

>  <MolWeight> (420)
219.6256

>  <Cat> (420)
S3121

>  <Name> (420)
Ornidazole

>  <Synonyms> (420)
Ro7-0207, NSC 95075

>  <Target> (420)
Bacterial

>  <Form> (420)
free base

>  <CAS> (420)
16773-42-5

>  <URL> (420)
http://selleckchem.com/products/ornidazole.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C22H32ClNO3

>  <MolWeight> (421)
393.94738

>  <Cat> (421)
S3117

>  <Name> (421)
Oxybutynin hydrochloride

>  <Synonyms> (421)
MJ4309-1

>  <Target> (421)
AChR

>  <Form> (421)
hydrochloride

>  <CAS> (421)
1508-65-2

>  <URL> (421)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
MLN9708.cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C20H23BCl2N2O9

>  <MolWeight> (422)
517.12162

>  <Cat> (422)
S2181

>  <Name> (422)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (422)
N/A

>  <Target> (422)
Autophagy,Proteasome

>  <Form> (422)
free base

>  <CAS> (422)
1201902-80-8

>  <URL> (422)
http://selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/04022413422D

 68 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C48H74O14

>  <MolWeight> (423)
875.09276

>  <Cat> (423)
S1351

>  <Name> (423)
Ivermectin (MK-933)

>  <Synonyms> (423)
MK-933

>  <Target> (423)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (423)
Free Base

>  <CAS> (423)
70288-86-7

>  <URL> (423)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C6H8N2O2S

>  <MolWeight> (424)
172.20492

>  <Cat> (424)
S1685

>  <Name> (424)
Sulfanilamide

>  <Synonyms> (424)
N/A

>  <Target> (424)
Bacterial

>  <Form> (424)
free base

>  <CAS> (424)
63-74-1

>  <URL> (424)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
Formestane.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C19H26O3

>  <MolWeight> (425)
302.40794

>  <Cat> (425)
S2208

>  <Name> (425)
Formestane

>  <Synonyms> (425)
CGP-32349, NSC 282175

>  <Target> (425)
Aromatase

>  <Form> (425)
free base

>  <CAS> (425)
566-48-3

>  <URL> (425)
http://selleckchem.com/products/Formestane.html

$$$$
irinotecan.cdx
csChFnd80/04022413422D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C33H45ClN4O9

>  <MolWeight> (426)
677.1848

>  <Cat> (426)
S2217

>  <Name> (426)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (426)
CPT-11 HCl Trihydrate

>  <Target> (426)
Topoisomerase

>  <Form> (426)
HCl & trihydrat

>  <CAS> (426)
136572-09-3

>  <URL> (426)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C22H18O11

>  <MolWeight> (427)
458.37172

>  <Cat> (427)
S2250

>  <Name> (427)
(-)-Epigallocatechin Gallate

>  <Synonyms> (427)
EGCG

>  <Target> (427)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (427)
free base

>  <CAS> (427)
989-51-5

>  <URL> (427)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C10H8O3

>  <MolWeight> (428)
176.16872

>  <Cat> (428)
S2256

>  <Name> (428)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (428)
N/A

>  <Target> (428)
Others

>  <Form> (428)
free base

>  <CAS> (428)
90-33-5

>  <URL> (428)
http://selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C15H16O9

>  <MolWeight> (429)
340.28214

>  <Cat> (429)
S2258

>  <Name> (429)
Esculin

>  <Synonyms> (429)
Aesculin

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
531-75-9

>  <URL> (429)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C20H30O5

>  <MolWeight> (430)
350.4492

>  <Cat> (430)
S2261

>  <Name> (430)
Andrographolide

>  <Synonyms> (430)
N/A

>  <Target> (430)
NF-¦ÊB

>  <Form> (430)
free base

>  <CAS> (430)
5508-58-7

>  <URL> (430)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C15H10O5

>  <MolWeight> (431)
270.2369

>  <Cat> (431)
S2262

>  <Name> (431)
Apigenin (LY 080400)

>  <Synonyms> (431)
NSC 83244

>  <Target> (431)
P450 (e.g. CYP17)

>  <Form> (431)
free base

>  <CAS> (431)
520-36-5

>  <URL> (431)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C12H16O7

>  <MolWeight> (432)
272.25124

>  <Cat> (432)
S2263

>  <Name> (432)
Arbutin

>  <Synonyms> (432)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (432)
Tyrosinase

>  <Form> (432)
free base

>  <CAS> (432)
497-76-7

>  <URL> (432)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C18H16O3

>  <MolWeight> (433)
280.31784

>  <Cat> (433)
S2422

>  <Name> (433)
Ipriflavone (Osteofix)

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
35212-22-7

>  <URL> (433)
http://selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/04022413422D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C30H48O5

>  <MolWeight> (434)
488.69912

>  <Cat> (434)
S2266

>  <Name> (434)
Asiatic Acid

>  <Synonyms> (434)
Dammarolic acid, Asiantic acid

>  <Target> (434)
p38 MAPK

>  <Form> (434)
free base

>  <CAS> (434)
464-92-6

>  <URL> (434)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C15H10O5

>  <MolWeight> (435)
270.2369

>  <Cat> (435)
S2268

>  <Name> (435)
Baicalein

>  <Synonyms> (435)
N/A

>  <Target> (435)
P450 (e.g. CYP17),PREP

>  <Form> (435)
free base

>  <CAS> (435)
491-67-8

>  <URL> (435)
http://selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C14H11N

>  <MolWeight> (436)
193.24384

>  <Cat> (436)
S2809

>  <Name> (436)
MPEP

>  <Synonyms> (436)
N/A

>  <Target> (436)
GluR

>  <Form> (436)
free base

>  <CAS> (436)
96206-92-7

>  <URL> (436)
http://selleckchem.com/products/mpep.html

$$$$
Baicalin.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C21H18O11

>  <MolWeight> (437)
446.36102

>  <Cat> (437)
S2269

>  <Name> (437)
Baicalin (NSC-661431)

>  <Synonyms> (437)
N/A

>  <Target> (437)
GABA Receptor,PREP

>  <Form> (437)
free base

>  <CAS> (437)
21967-41-9

>  <URL> (437)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/04022413422D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    8.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    9.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C38H72N2O12

>  <MolWeight> (438)
748.98448

>  <Cat> (438)
s1835

>  <Name> (438)
Azithromycin (CP-62993)

>  <Synonyms> (438)
XZ-450,CP-62993

>  <Target> (438)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (438)
Free Base

>  <CAS> (438)
83905-01-5

>  <URL> (438)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
Bengenin.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C14H16O9

>  <MolWeight> (439)
328.27144

>  <Cat> (439)
S2270

>  <Name> (439)
Bergenin

>  <Synonyms> (439)
Cuscutin

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
477-90-7

>  <URL> (439)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C20H18ClNO4

>  <MolWeight> (440)
371.81422

>  <Cat> (440)
S2271

>  <Name> (440)
Berberine chloride (NSC 646666)

>  <Synonyms> (440)
Natural Yellow 18 chloride

>  <Target> (440)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (440)
chloride

>  <CAS> (440)
633-65-8

>  <URL> (440)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C9H8O4

>  <MolWeight> (441)
180.15742

>  <Cat> (441)
S2277

>  <Name> (441)
Caffeic Acid

>  <Synonyms> (441)
N/A

>  <Target> (441)
Lipoxygenase,TRP Channel

>  <Form> (441)
free base

>  <CAS> (441)
331-39-5

>  <URL> (441)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C16H18O9

>  <MolWeight> (442)
354.30872

>  <Cat> (442)
S2280

>  <Name> (442)
Chlorogenic Acid

>  <Synonyms> (442)
NSC 407296, Heriguard

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
327-97-9

>  <URL> (442)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C19H22N2O

>  <MolWeight> (443)
294.39078

>  <Cat> (443)
S2282

>  <Name> (443)
Cinchonidine

>  <Synonyms> (443)
N/A

>  <Target> (443)
Anti-infection,Serotonin Transporter

>  <Form> (443)
free base

>  <CAS> (443)
485-71-2

>  <URL> (443)
http://selleckchem.com/products/Cinchonidine.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C20H25ClN2O5

>  <MolWeight> (444)
408.8759

>  <Cat> (444)
S1905

>  <Name> (444)
Amlodipine

>  <Synonyms> (444)
UK-48340

>  <Target> (444)
Calcium Channel

>  <Form> (444)
free base

>  <CAS> (444)
88150-42-9

>  <URL> (444)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/04022413422D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C62H111N11O12

>  <MolWeight> (445)
1202.61124

>  <Cat> (445)
S2286

>  <Name> (445)
Cyclosporin A (NSC 290193)

>  <Synonyms> (445)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (445)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (445)
free base

>  <CAS> (445)
59865-13-3

>  <URL> (445)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/04022413422D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C11H14N2O

>  <MolWeight> (446)
190.24166

>  <Cat> (446)
S2287

>  <Name> (446)
Cytisine

>  <Synonyms> (446)
Baphitoxine,Sophorine

>  <Target> (446)
AChR

>  <Form> (446)
free base

>  <CAS> (446)
485-35-8

>  <URL> (446)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C15H24O5

>  <MolWeight> (447)
284.34806

>  <Cat> (447)
S2290

>  <Name> (447)
Dihydroartemisinin (DHA)

>  <Synonyms> (447)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (447)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (447)
free base

>  <CAS> (447)
71939-50-9

>  <URL> (447)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C7H16ClNO3

>  <MolWeight> (448)
197.65984

>  <Cat> (448)
S2293

>  <Name> (448)
DL-Carnitine HCl

>  <Synonyms> (448)
N/A

>  <Target> (448)
Others

>  <Form> (448)
Hydrochloride

>  <CAS> (448)
461-05-2

>  <URL> (448)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C15H10O5

>  <MolWeight> (449)
270.2369

>  <Cat> (449)
S2295

>  <Name> (449)
Emodin

>  <Synonyms> (449)
N/A

>  <Target> (449)
Dehydrogenase

>  <Form> (449)
free base

>  <CAS> (449)
518-82-1

>  <URL> (449)
http://selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/04022413422D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C30H46O4

>  <MolWeight> (450)
470.68384

>  <Cat> (450)
S2296

>  <Name> (450)
Enoxolone

>  <Synonyms> (450)
Glycyrrhetin

>  <Target> (450)
Dehydrogenase

>  <Form> (450)
free base

>  <CAS> (450)
471-53-4

>  <URL> (450)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C20H16N2O5

>  <MolWeight> (451)
364.35144

>  <Cat> (451)
S2423

>  <Name> (451)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (451)
10-HCPT

>  <Target> (451)
Topoisomerase

>  <Form> (451)
free base

>  <CAS> (451)
19685-09-7

>  <URL> (451)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Formononetin.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C16H12O4

>  <MolWeight> (452)
268.26408

>  <Cat> (452)
S2299

>  <Name> (452)
Formononetin

>  <Synonyms> (452)
Formononetol, Biochanin B

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
485-72-3

>  <URL> (452)
http://selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C10H10O4

>  <MolWeight> (453)
194.184

>  <Cat> (453)
S2300

>  <Name> (453)
Ferulic Acid

>  <Synonyms> (453)
Fumalic Acid

>  <Target> (453)
FGFR

>  <Form> (453)
free base

>  <CAS> (453)
1135-24-6

>  <URL> (453)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04022413422D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C42H62O16

>  <MolWeight> (454)
822.93208

>  <Cat> (454)
S2302

>  <Name> (454)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (454)
N/A

>  <Target> (454)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (454)
free base

>  <CAS> (454)
1405-86-3

>  <URL> (454)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C11H14N2

>  <MolWeight> (455)
174.24226

>  <Cat> (455)
S2304

>  <Name> (455)
Gramine

>  <Synonyms> (455)
N/A

>  <Target> (455)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (455)
free base

>  <CAS> (455)
87-52-5

>  <URL> (455)
http://selleckchem.com/products/Gramine.html

$$$$
Rotundine.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C21H25NO4

>  <MolWeight> (456)
355.4275

>  <Cat> (456)
S2437

>  <Name> (456)
Rotundine

>  <Synonyms> (456)
L-tetrahydropalmatine, L-THP

>  <Target> (456)
Dopamine Receptor

>  <Form> (456)
free base

>  <CAS> (456)
483-14-7

>  <URL> (456)
http://selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C12H18N2O3S

>  <MolWeight> (457)
270.34792

>  <Cat> (457)
S2443

>  <Name> (457)
Tolbutamide?(HLS 831)

>  <Synonyms> (457)
HLS 831

>  <Target> (457)
Potassium Channel

>  <Form> (457)
free base

>  <CAS> (457)
64-77-7

>  <URL> (457)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C16H14O6

>  <MolWeight> (458)
302.27876

>  <Cat> (458)
S2308

>  <Name> (458)
Hesperetin

>  <Synonyms> (458)
N/A

>  <Target> (458)
Histamine Receptor,TGF-beta/Smad

>  <Form> (458)
free base

>  <CAS> (458)
520-33-2

>  <URL> (458)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C28H34O15

>  <MolWeight> (459)
610.56056

>  <Cat> (459)
S2309

>  <Name> (459)
Hesperidin

>  <Synonyms> (459)
Cirantin

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
520-26-3

>  <URL> (459)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C18H18O2

>  <MolWeight> (460)
266.33432

>  <Cat> (460)
S2310

>  <Name> (460)
Honokiol (NSC 293100)

>  <Synonyms> (460)
N/A

>  <Target> (460)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (460)
free base

>  <CAS> (460)
35354-74-6

>  <URL> (460)
http://selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C24H40O4

>  <MolWeight> (461)
392.572

>  <Cat> (461)
S2311

>  <Name> (461)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (461)
NSC 60672

>  <Target> (461)
GPCR19

>  <Form> (461)
free base

>  <CAS> (461)
83-49-8

>  <URL> (461)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Kaempferol.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C15H10O6

>  <MolWeight> (462)
286.2363

>  <Cat> (462)
S2314

>  <Name> (462)
Kaempferol (NSC 407289)

>  <Synonyms> (462)
Robigenin

>  <Target> (462)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (462)
free base

>  <CAS> (462)
520-18-3

>  <URL> (462)
http://selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C10H9N5O

>  <MolWeight> (463)
215.21136

>  <Cat> (463)
S2316

>  <Name> (463)
Kinetin

>  <Synonyms> (463)
6-Furfuryladenine

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
525-79-1

>  <URL> (463)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C6H14O6

>  <MolWeight> (464)
182.17176

>  <Cat> (464)
S2317

>  <Name> (464)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
Monohydrate

>  <CAS> (464)
10030-85-0

>  <URL> (464)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Luteolin.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C15H10O6

>  <MolWeight> (465)
286.2363

>  <Cat> (465)
S2320

>  <Name> (465)
Luteolin

>  <Synonyms> (465)
Luteoline, Luteolol, Digitoflavone

>  <Target> (465)
ADC Cytotoxin,PDE

>  <Form> (465)
free base

>  <CAS> (465)
491-70-3

>  <URL> (465)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C18H18O2

>  <MolWeight> (466)
266.33432

>  <Cat> (466)
S2321

>  <Name> (466)
Magnolol

>  <Synonyms> (466)
NSC 293099

>  <Target> (466)
Fungal,NF-¦ÊB

>  <Form> (466)
free base

>  <CAS> (466)
528-43-8

>  <URL> (466)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C15H24N2O

>  <MolWeight> (467)
248.36386

>  <Cat> (467)
S2322

>  <Name> (467)
(+)-Matrine

>  <Synonyms> (467)
N/A

>  <Target> (467)
Opioid Receptor

>  <Form> (467)
free base

>  <CAS> (467)
519-02-8

>  <URL> (467)
http://selleckchem.com/products/matrine.html

$$$$
Morin.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C15H12O8

>  <MolWeight> (468)
320.25098

>  <Cat> (468)
S2325

>  <Name> (468)
Morin Hydrate

>  <Synonyms> (468)
Aurantica

>  <Target> (468)
Others

>  <Form> (468)
Hydrate

>  <CAS> (468)
6202-27-3

>  <URL> (468)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Nalidixic acid.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C12H12N2O3

>  <MolWeight> (469)
232.23528

>  <Cat> (469)
S2328

>  <Name> (469)
Nalidixic acid

>  <Synonyms> (469)
NSC-82174

>  <Target> (469)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (469)
free base

>  <CAS> (469)
389-08-2

>  <URL> (469)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C27H32O14

>  <MolWeight> (470)
580.53458

>  <Cat> (470)
S2329

>  <Name> (470)
Naringin

>  <Synonyms> (470)
Naringoside

>  <Target> (470)
P450 (e.g. CYP17)

>  <Form> (470)
free base

>  <CAS> (470)
10236-47-2

>  <URL> (470)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/04022413422D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C28H36O15

>  <MolWeight> (471)
612.57644

>  <Cat> (471)
S2331

>  <Name> (471)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (471)
NCI-c60764

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
20702-77-6

>  <URL> (471)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Oleanolic Acid.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C30H48O3

>  <MolWeight> (472)
456.70032

>  <Cat> (472)
S2334

>  <Name> (472)
Oleanolic Acid

>  <Synonyms> (472)
Caryophyllin

>  <Target> (472)
Antiviral

>  <Form> (472)
free base

>  <CAS> (472)
508-02-1

>  <URL> (472)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
OROTIC ACID.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C5H4N2O4

>  <MolWeight> (473)
156.09626

>  <Cat> (473)
S2336

>  <Name> (473)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
65-86-1

>  <URL> (473)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C15H16O3

>  <MolWeight> (474)
244.28574

>  <Cat> (474)
S2337

>  <Name> (474)
Osthole

>  <Synonyms> (474)
Osthol

>  <Target> (474)
Others

>  <Form> (474)
free base

>  <CAS> (474)
484-12-8

>  <URL> (474)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C15H24N2O2

>  <MolWeight> (475)
264.36326

>  <Cat> (475)
S2338

>  <Name> (475)
Oxymatrine

>  <Synonyms> (475)
Matrine N-oxide

>  <Target> (475)
Immunology & Inflammation related

>  <Form> (475)
free base

>  <CAS> (475)
16837-52-8

>  <URL> (475)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C9H10O3

>  <MolWeight> (476)
166.1739

>  <Cat> (476)
S2339

>  <Name> (476)
Paeonol

>  <Synonyms> (476)
Peonol

>  <Target> (476)
MAO

>  <Form> (476)
free base

>  <CAS> (476)
552-41-0

>  <URL> (476)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C15H20O3

>  <MolWeight> (477)
248.3175

>  <Cat> (477)
S2341

>  <Name> (477)
(-)-Parthenolide

>  <Synonyms> (477)
N/A

>  <Target> (477)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (477)
free base

>  <CAS> (477)
20554-84-1

>  <URL> (477)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C17H19NO3

>  <MolWeight> (478)
285.33766

>  <Cat> (478)
S2344

>  <Name> (478)
Piperine

>  <Synonyms> (478)
1-Piperoylpiperidine

>  <Target> (478)
P450 (e.g. CYP17)

>  <Form> (478)
free base

>  <CAS> (478)
94-62-2

>  <URL> (478)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C21H20O10

>  <MolWeight> (479)
432.3775

>  <Cat> (479)
S2346

>  <Name> (479)
Puerarin

>  <Synonyms> (479)
Kakonein

>  <Target> (479)
5-HT Receptor

>  <Form> (479)
free base

>  <CAS> (479)
3681-99-0

>  <URL> (479)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C15H14O9

>  <MolWeight> (480)
338.26626

>  <Cat> (480)
S2347

>  <Name> (480)
Quercetin Dihydrate

>  <Synonyms> (480)
Sophoretin

>  <Target> (480)
PI3K,Sirtuin

>  <Form> (480)
Dihydrate

>  <CAS> (480)
6151-25-3

>  <URL> (480)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/04022413422D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C18H13N3O

>  <MolWeight> (481)
287.31532

>  <Cat> (481)
S2349

>  <Name> (481)
Rutaecarpine

>  <Synonyms> (481)
Rutecarpine

>  <Target> (481)
COX

>  <Form> (481)
free base

>  <CAS> (481)
84-26-4

>  <URL> (481)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C27H30O16

>  <MolWeight> (482)
610.5175

>  <Cat> (482)
S2350

>  <Name> (482)
Rutin

>  <Synonyms> (482)
Rutoside

>  <Target> (482)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (482)
free base

>  <CAS> (482)
153-18-4

>  <URL> (482)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C13H18O7

>  <MolWeight> (483)
286.27782

>  <Cat> (483)
S2351

>  <Name> (483)
Salicin

>  <Synonyms> (483)
Salicoside,Salicine

>  <Target> (483)
COX

>  <Form> (483)
free base

>  <CAS> (483)
138-52-3

>  <URL> (483)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C20H36O2

>  <MolWeight> (484)
308.49864

>  <Cat> (484)
S2354

>  <Name> (484)
Sclareol

>  <Synonyms> (484)
N/A

>  <Target> (484)
Others

>  <Form> (484)
free base

>  <CAS> (484)
515-03-7

>  <URL> (484)
http://selleckchem.com/products/Sclareol.html

$$$$
Sodium Danshensu.cdx
csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C9H9NaO5

>  <MolWeight> (485)
220.15453

>  <Cat> (485)
S2401

>  <Name> (485)
Sodium Danshensu

>  <Synonyms> (485)
N/A

>  <Target> (485)
P450 (e.g. CYP17)

>  <Form> (485)
Sodium Salt

>  <CAS> (485)
67920-52-9

>  <URL> (485)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Amantadine HCl.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C10H18ClN

>  <MolWeight> (486)
187.70962

>  <Cat> (486)
S2451

>  <Name> (486)
Amantadine HCl

>  <Synonyms> (486)
1-adamantanamine HCl

>  <Target> (486)
Dopamine Receptor

>  <Form> (486)
Hydrochloride

>  <CAS> (486)
665-66-7

>  <URL> (486)
http://selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C13H19Cl2NO

>  <MolWeight> (487)
276.20206

>  <Cat> (487)
S2452

>  <Name> (487)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (487)
Wellbutrin

>  <Target> (487)
AChR,Dopamine Receptor

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
31677-93-7

>  <URL> (487)
http://selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C10H16ClN3O5

>  <MolWeight> (488)
293.70414

>  <Cat> (488)
S2453

>  <Name> (488)
Benserazide HCl

>  <Synonyms> (488)
Ro-4-4602

>  <Target> (488)
Decarboxylase

>  <Form> (488)
Hydrochloride

>  <CAS> (488)
14919-77-8

>  <URL> (488)
http://selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C18H29ClN2O

>  <MolWeight> (489)
324.88866

>  <Cat> (489)
S2454

>  <Name> (489)
Bupivacaine HCl

>  <Synonyms> (489)
N/A

>  <Target> (489)
Sodium Channel

>  <Form> (489)
Hydrochloride

>  <CAS> (489)
18010-40-7

>  <URL> (489)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C7H17ClN2O2

>  <MolWeight> (490)
196.67508

>  <Cat> (490)
S2455

>  <Name> (490)
Bethanechol chloride

>  <Synonyms> (490)
Myocholine,Urecholine

>  <Target> (490)
AChR

>  <Form> (490)
quaternary-N Chloride salt

>  <CAS> (490)
590-63-6

>  <URL> (490)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C17H20Cl2N2S

>  <MolWeight> (491)
355.3251

>  <Cat> (491)
S2456

>  <Name> (491)
Chlorpromazine HCl

>  <Synonyms> (491)
Sonazine

>  <Target> (491)
Dopamine Receptor,Potassium Channel

>  <Form> (491)
Hydrochloride

>  <CAS> (491)
69-09-0

>  <URL> (491)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C9H10Cl3N3

>  <MolWeight> (492)
266.5548

>  <Cat> (492)
S2458

>  <Name> (492)
Clonidine HCl

>  <Synonyms> (492)
Kapvay

>  <Target> (492)
Adrenergic Receptor,Autophagy

>  <Form> (492)
Hydrochloride

>  <CAS> (492)
4205-91-8

>  <URL> (492)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C18H19ClN4

>  <MolWeight> (493)
326.82326

>  <Cat> (493)
S2459

>  <Name> (493)
Clozapine

>  <Synonyms> (493)
HF 1854, LX 100-129

>  <Target> (493)
5-HT Receptor

>  <Form> (493)
free base

>  <CAS> (493)
5786-21-0

>  <URL> (493)
http://selleckchem.com/products/Clozapine(Clozaril).html

$$$$
Domperidone.cdx
csChFnd80/04022413422D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C22H24ClN5O2

>  <MolWeight> (494)
425.91126

>  <Cat> (494)
S2461

>  <Name> (494)
Domperidone

>  <Synonyms> (494)
N/A

>  <Target> (494)
Dopamine Receptor

>  <Form> (494)
free base

>  <CAS> (494)
57808-66-9

>  <URL> (494)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C18H24O3

>  <MolWeight> (495)
288.38136

>  <Cat> (495)
S2466

>  <Name> (495)
Estriol

>  <Synonyms> (495)
NSC-12169

>  <Target> (495)
Estrogen/progestogen Receptor

>  <Form> (495)
free base

>  <CAS> (495)
50-27-1

>  <URL> (495)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C14H19N5O4

>  <MolWeight> (496)
321.33176

>  <Cat> (496)
S2467

>  <Name> (496)
Famciclovir

>  <Synonyms> (496)
BRL-42810

>  <Target> (496)
Antiviral

>  <Form> (496)
free base

>  <CAS> (496)
104227-87-4

>  <URL> (496)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C15H13N3O2S

>  <MolWeight> (497)
299.34762

>  <Cat> (497)
S2468

>  <Name> (497)
Fenbendazole

>  <Synonyms> (497)
Fenbendazol,Phenbendasol

>  <Target> (497)
Parasite

>  <Form> (497)
free base

>  <CAS> (497)
43210-67-9

>  <URL> (497)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/04022413422D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C30H60I3N3O3

>  <MolWeight> (498)
891.52911

>  <Cat> (498)
S2471

>  <Name> (498)
Gallamine Triethiodide

>  <Synonyms> (498)
N/A

>  <Target> (498)
AChR

>  <Form> (498)
tri-quaternary-N iodide salt

>  <CAS> (498)
65-29-2

>  <URL> (498)
http://selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C18H22O2

>  <MolWeight> (499)
270.36608

>  <Cat> (499)
S2473

>  <Name> (499)
Hexestrol

>  <Synonyms> (499)
Bibenzyl

>  <Target> (499)
Estrogen/progestogen Receptor

>  <Form> (499)
free base

>  <CAS> (499)
84-16-2

>  <URL> (499)
http://selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C29H31N7O

>  <MolWeight> (500)
493.60274

>  <Cat> (500)
S2475

>  <Name> (500)
Imatinib (STI571)

>  <Synonyms> (500)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (500)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (500)
free base

>  <CAS> (500)
152459-95-5

>  <URL> (500)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 14 12  1  1  0  0  0
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 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C18H35ClN2O6S

>  <MolWeight> (501)
442.9983

>  <Cat> (501)
S2479

>  <Name> (501)
Lincomycin HCl

>  <Synonyms> (501)
Lincocin, NSC 70731,U10149A

>  <Target> (501)
Antibiotics for Mammalian Cell Culture,Anti-infection

>  <Form> (501)
Hydrochloride

>  <CAS> (501)
859-18-7

>  <URL> (501)
http://selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C29H34Cl2N2O2

>  <MolWeight> (502)
513.49846

>  <Cat> (502)
S2480

>  <Name> (502)
Loperamide HCl

>  <Synonyms> (502)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (502)
Autophagy,Opioid Receptor

>  <Form> (502)
Hydrochloride

>  <CAS> (502)
34552-83-5

>  <URL> (502)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/04022413422D

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    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 15 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C35H38N4O6

>  <MolWeight> (503)
610.69942

>  <Cat> (503)
S2481

>  <Name> (503)
Manidipine

>  <Synonyms> (503)
CV-4093,(¡À)-Manidipine

>  <Target> (503)
Calcium Channel

>  <Form> (503)
free base

>  <CAS> (503)
89226-50-6

>  <URL> (503)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
PCI-32765.cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C25H24N6O2

>  <MolWeight> (504)
440.49706

>  <Cat> (504)
S2680

>  <Name> (504)
Ibrutinib (PCI-32765)

>  <Synonyms> (504)
PCI-32765,Imbruvica

>  <Target> (504)
BTK,Target Protein Ligand

>  <Form> (504)
free base

>  <CAS> (504)
936563-96-1

>  <URL> (504)
http://selleckchem.com/products/pci-32765.html

$$$$
Manidipine HCl.cdx
csChFnd80/04022413422D

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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C35H40Cl2N4O6

>  <MolWeight> (505)
683.6213

>  <Cat> (505)
S2482

>  <Name> (505)
Manidipine 2HCl

>  <Synonyms> (505)
CV-4093

>  <Target> (505)
Calcium Channel

>  <Form> (505)
Dihydrochloride

>  <CAS> (505)
89226-75-5

>  <URL> (505)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$

csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C22H30Cl2N4O6

>  <MolWeight> (506)
517.4028

>  <Cat> (506)
S2485

>  <Name> (506)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (506)
NSC-301739 2HCl

>  <Target> (506)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (506)
Dihydrochloride

>  <CAS> (506)
70476-82-3

>  <URL> (506)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Moroxydine HCl.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C6H14ClN5O

>  <MolWeight> (507)
207.66126

>  <Cat> (507)
S2486

>  <Name> (507)
Moroxydine HCl

>  <Synonyms> (507)
ABOB hydrochloride

>  <Target> (507)
Antiviral

>  <Form> (507)
Hydrochloride

>  <CAS> (507)
3160-91-6

>  <URL> (507)
http://selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C17H20O6

>  <MolWeight> (508)
320.3371

>  <Cat> (508)
S2487

>  <Name> (508)
Mycophenolic acid

>  <Synonyms> (508)
Mycophenolate, RS-61443

>  <Target> (508)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (508)
free base

>  <CAS> (508)
24280-93-1

>  <URL> (508)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C19H27NO3

>  <MolWeight> (509)
317.42258

>  <Cat> (509)
S2489

>  <Name> (509)
Nateglinide

>  <Synonyms> (509)
Starlix,A-4166,SDZ DJN 608

>  <Target> (509)
Potassium Channel

>  <Form> (509)
free base

>  <CAS> (509)
105816-04-4

>  <URL> (509)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C18H20N2O6

>  <MolWeight> (510)
360.3612

>  <Cat> (510)
S2491

>  <Name> (510)
Nitrendipine

>  <Synonyms> (510)
Bayotensin

>  <Target> (510)
Autophagy,Calcium Channel

>  <Form> (510)
free base

>  <CAS> (510)
39562-70-4

>  <URL> (510)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/04022413422D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C31H35N2NaO11

>  <MolWeight> (511)
634.60617

>  <Cat> (511)
S2492

>  <Name> (511)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (511)
Albamycin,Cathomycin,NSC 2382

>  <Target> (511)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (511)
Sodium Salt

>  <CAS> (511)
1476-53-5

>  <URL> (511)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C17H20N4S

>  <MolWeight> (512)
312.4325

>  <Cat> (512)
S2493

>  <Name> (512)
Olanzapine

>  <Synonyms> (512)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (512)
5-HT Receptor,Dopamine Receptor

>  <Form> (512)
free base

>  <CAS> (512)
132539-06-1

>  <URL> (512)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C21H24ClNO3

>  <MolWeight> (513)
373.87316

>  <Cat> (513)
S2494

>  <Name> (513)
Olopatadine HCl

>  <Synonyms> (513)
ALO4943A,KW4679

>  <Target> (513)
Histamine Receptor

>  <Form> (513)
Hydrochloride

>  <CAS> (513)
140462-76-6

>  <URL> (513)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C13H12N2O2

>  <MolWeight> (514)
228.24658

>  <Cat> (514)
S2496

>  <Name> (514)
Ozagrel

>  <Synonyms> (514)
OKY-046

>  <Target> (514)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (514)
free base

>  <CAS> (514)
82571-53-7

>  <URL> (514)
http://selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/04022413422D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 25  1  6  0  0  0
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 32 18  1  0  0  0  0
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 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
C35H60Br2N2O4

>  <MolWeight> (515)
732.6699

>  <Cat> (515)
S2497

>  <Name> (515)
Pancuronium dibromide

>  <Synonyms> (515)
Pavulon

>  <Target> (515)
AChR

>  <Form> (515)
di-quaternary-N bromide salt

>  <CAS> (515)
15500-66-0

>  <URL> (515)
http://selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 10 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
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 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (516)
516

>  <Formula> (516)
C20H29ClN2O4

>  <MolWeight> (516)
396.90826

>  <Cat> (516)
S2502

>  <Name> (516)
Quinine HCl Dihydrate

>  <Synonyms> (516)
N/A

>  <Target> (516)
Potassium Channel

>  <Form> (516)
Hydrochloride dihydrate

>  <CAS> (516)
6119-47-7

>  <URL> (516)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C21H23NO4S

>  <MolWeight> (517)
385.47662

>  <Cat> (517)
S2503

>  <Name> (517)
Racecadotril

>  <Synonyms> (517)
Acetorphan

>  <Target> (517)
Opioid Receptor

>  <Form> (517)
free base

>  <CAS> (517)
81110-73-8

>  <URL> (517)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C8H12N4O5

>  <MolWeight> (518)
244.20468

>  <Cat> (518)
S2504

>  <Name> (518)
Ribavirin (ICN-1229)

>  <Synonyms> (518)
NSC-163039, RTCA, Tribavirin

>  <Target> (518)
Antiviral

>  <Form> (518)
free base

>  <CAS> (518)
36791-04-5

>  <URL> (518)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C22H23N3O7S

>  <MolWeight> (519)
473.49892

>  <Cat> (519)
S2505

>  <Name> (519)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (519)
BRL-49653C

>  <Target> (519)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (519)
Maleate

>  <CAS> (519)
155141-29-0

>  <URL> (519)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C17H22BrNO4

>  <MolWeight> (520)
384.26488

>  <Cat> (520)
S2508

>  <Name> (520)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (520)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (520)
AChR

>  <Form> (520)
Hydrobromide

>  <CAS> (520)
114-49-8

>  <URL> (520)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C12H21ClN2O3S

>  <MolWeight> (521)
308.82474

>  <Cat> (521)
S2509

>  <Name> (521)
Sotalol HCl

>  <Synonyms> (521)
MJ-1999

>  <Target> (521)
Adrenergic Receptor

>  <Form> (521)
Hydrochloride

>  <CAS> (521)
959-24-0

>  <URL> (521)
http://selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C14H26Cl2N2O7

>  <MolWeight> (522)
405.27144

>  <Cat> (522)
S2510

>  <Name> (522)
Spectinomycin 2HCl

>  <Synonyms> (522)
Actinospectacin

>  <Target> (522)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (522)
dihydrochloride

>  <CAS> (522)
21736-83-4

>  <URL> (522)
http://selleckchem.com/products/Spectinomycin-hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C12H14N4O4S

>  <MolWeight> (523)
310.32896

>  <Cat> (523)
S2511

>  <Name> (523)
Sulfadoxine

>  <Synonyms> (523)
Sulphadoxine

>  <Target> (523)
Anti-infection

>  <Form> (523)
free base

>  <CAS> (523)
2447-57-6

>  <URL> (523)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C21H26ClN

>  <MolWeight> (524)
327.89084

>  <Cat> (524)
S2557

>  <Name> (524)
Terbinafine HCl

>  <Synonyms> (524)
KWD 201,KWD 2019,TDT 067 hydrochloride

>  <Target> (524)
Fungal

>  <Form> (524)
Hydrochloride

>  <CAS> (524)
78628-80-5

>  <URL> (524)
http://selleckchem.com/products/Terbinafine-hydrochloride-Lamisil.html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/04022413422D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C23H39ClN6O7S

>  <MolWeight> (525)
579.10976

>  <Cat> (525)
S2515

>  <Name> (525)
Vardenafil HCl Trihydrate

>  <Synonyms> (525)
BAY38-9456

>  <Target> (525)
PDE

>  <Form> (525)
Hydrochloride trihydrate

>  <CAS> (525)
330808-88-3

>  <URL> (525)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C20H24ClN

>  <MolWeight> (526)
313.86426

>  <Cat> (526)
S2517

>  <Name> (526)
Maprotiline HCl

>  <Synonyms> (526)
N/A

>  <Target> (526)
Adrenergic Receptor

>  <Form> (526)
Hydrochloride

>  <CAS> (526)
10347-81-6

>  <URL> (526)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C14H15ClN2

>  <MolWeight> (527)
246.7353

>  <Cat> (527)
S2519

>  <Name> (527)
Naphazoline HCl

>  <Synonyms> (527)
N/A

>  <Target> (527)
Adrenergic Receptor

>  <Form> (527)
Hydrochloride

>  <CAS> (527)
550-99-2

>  <URL> (527)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C13H19NO9

>  <MolWeight> (528)
333.29126

>  <Cat> (528)
S2521

>  <Name> (528)
Epinephrine bitartrate

>  <Synonyms> (528)
Adrenalinium

>  <Target> (528)
Adrenergic Receptor

>  <Form> (528)
tartrate

>  <CAS> (528)
51-42-3

>  <URL> (528)
http://selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Phenytoin sodium.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 10  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C15H11N2NaO2

>  <MolWeight> (529)
274.24981

>  <Cat> (529)
S2524

>  <Name> (529)
Phenytoin Sodium

>  <Synonyms> (529)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt,Phenytek,Dilantin sodium, Diphantoine

>  <Target> (529)
Sodium Channel

>  <Form> (529)
Sodium Salt

>  <CAS> (529)
630-93-3

>  <URL> (529)
http://selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C15H12N2O2

>  <MolWeight> (530)
252.26798

>  <Cat> (530)
S2525

>  <Name> (530)
Phenytoin

>  <Synonyms> (530)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NSC 8722

>  <Target> (530)
Sodium Channel

>  <Form> (530)
Free Base

>  <CAS> (530)
57-41-0

>  <URL> (530)
http://selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C12H17NO2

>  <MolWeight> (531)
207.26888

>  <Cat> (531)
S2528

>  <Name> (531)
Ciclopirox

>  <Synonyms> (531)
HOE 296b, Penlac

>  <Target> (531)
ATPase,Fungal

>  <Form> (531)
Free Base

>  <CAS> (531)
29342-05-0

>  <URL> (531)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C8H12ClNO2

>  <MolWeight> (532)
189.63938

>  <Cat> (532)
S2529

>  <Name> (532)
Dopamine HCl

>  <Synonyms> (532)
ASL279, NSC 173182

>  <Target> (532)
Dopamine Receptor

>  <Form> (532)
Hydrochloride

>  <CAS> (532)
62-31-7

>  <URL> (532)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C17H22ClNO3

>  <MolWeight> (533)
323.81448

>  <Cat> (533)
S2533

>  <Name> (533)
Ritodrine HCl

>  <Synonyms> (533)
NSC 291565,DU 21220, Ritodrine

>  <Target> (533)
Adrenergic Receptor

>  <Form> (533)
Hydrochloride

>  <CAS> (533)
23239-51-2

>  <URL> (533)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C18H15Cl4N3O4

>  <MolWeight> (534)
479.1414

>  <Cat> (534)
S2534

>  <Name> (534)
Isoconazole nitrate

>  <Synonyms> (534)
Travogen,Adestan G 100, R 15454

>  <Target> (534)
Fungal

>  <Form> (534)
Nitrate

>  <CAS> (534)
24168-96-5

>  <URL> (534)
http://selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (535)
535

>  <Formula> (535)
C18H16Cl3N3O4

>  <MolWeight> (535)
444.69634

>  <Cat> (535)
S2535

>  <Name> (535)
Econazole nitrate

>  <Synonyms> (535)
NSC 243115,Spectazole

>  <Target> (535)
Calcium Channel,Fungal

>  <Form> (535)
Nitrate

>  <CAS> (535)
24169-02-6

>  <URL> (535)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
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 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C18H14Cl4N2O

>  <MolWeight> (536)
416.12856

>  <Cat> (536)
S2536

>  <Name> (536)
Miconazole

>  <Synonyms> (536)
Monistat,R18134

>  <Target> (536)
Fungal

>  <Form> (536)
Free Base

>  <CAS> (536)
22916-47-8

>  <URL> (536)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C7H11N3O3

>  <MolWeight> (537)
185.18054

>  <Cat> (537)
S2537

>  <Name> (537)
Secnidazole

>  <Synonyms> (537)
PM 185184, RP 14539

>  <Target> (537)
Anti-infection

>  <Form> (537)
free base

>  <CAS> (537)
3366-95-8

>  <URL> (537)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C19H18ClN3O5S

>  <MolWeight> (538)
435.88132

>  <Cat> (538)
S3002

>  <Name> (538)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (538)
BAY 59-7939

>  <Target> (538)
Factor Xa

>  <Form> (538)
free base

>  <CAS> (538)
366789-02-8

>  <URL> (538)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C19H34ClNO2

>  <MolWeight> (539)
343.93176

>  <Cat> (539)
S5002

>  <Name> (539)
Fingolimod (FTY720) HCl

>  <Synonyms> (539)
Fingolimod Hydrochloride,FTY720

>  <Target> (539)
S1P Receptor

>  <Form> (539)
Hydrochloride

>  <CAS> (539)
162359-56-0

>  <URL> (539)
http://selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/04022413422D

 57 60  0  0  0  0  0  0  0  0999 V2000
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    1.2082   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046    3.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
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 29 31  1  0  0  0  0
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 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 16 44  1  1  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
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 38 51  1  1  0  0  0
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 54 56  1  0  0  0  0
 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C43H68ClNO11

>  <MolWeight> (540)
810.45312

>  <Cat> (540)
S5004

>  <Name> (540)
Pimecrolimus

>  <Synonyms> (540)
Elidel,SDZ-ASM 981

>  <Target> (540)
Immunology & Inflammation related

>  <Form> (540)
free base

>  <CAS> (540)
137071-32-0

>  <URL> (540)
http://selleckchem.com/products/Pimecrolimus.html

$$$$
Toremifene Citrate.cdx
csChFnd80/04022413422D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  7 20  2  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C32H36ClNO8

>  <MolWeight> (541)
598.08314

>  <Cat> (541)
S1776

>  <Name> (541)
Toremifene Citrate (NK 622)

>  <Synonyms> (541)
NSC 613680,NK 622 Citrate

>  <Target> (541)
Estrogen/progestogen Receptor

>  <Form> (541)
Citrate

>  <CAS> (541)
89778-27-8

>  <URL> (541)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
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 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
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 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C22H18FN7O

>  <MolWeight> (542)
415.4230232

>  <Cat> (542)
S2226

>  <Name> (542)
Idelalisib

>  <Synonyms> (542)
CAL-101, GS-1101

>  <Target> (542)
Autophagy,PI3K

>  <Form> (542)
free base

>  <CAS> (542)
870281-82-6

>  <URL> (542)
http://selleckchem.com/products/CAL-101.html

$$$$
Neohesperidin.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C28H34O15

>  <MolWeight> (543)
610.56056

>  <Cat> (543)
S2332

>  <Name> (543)
Neohesperidin

>  <Synonyms> (543)
NSC 31048

>  <Target> (543)
ROS

>  <Form> (543)
free base

>  <CAS> (543)
13241-33-3

>  <URL> (543)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9358    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2728    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309    3.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C19H24Cl2N2

>  <MolWeight> (544)
351.31326

>  <Cat> (544)
S2541

>  <Name> (544)
Clomipramine HCl

>  <Synonyms> (544)
Anafranil

>  <Target> (544)
Serotonin Transporter

>  <Form> (544)
Hydrochloride

>  <CAS> (544)
17321-77-6

>  <URL> (544)
http://selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/04022413422D

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    8.6011    4.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    2.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2342    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    4.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1379    5.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    6.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
  7 21  2  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C19H18ClN5O7S3

>  <MolWeight> (545)
560.02352

>  <Cat> (545)
S2543

>  <Name> (545)
Ceftiofur HCl

>  <Synonyms> (545)
U-67279A,Excenel hydrochloride

>  <Target> (545)
Antibiotics,Bacterial

>  <Form> (545)
Hydrochloride

>  <CAS> (545)
103980-44-5

>  <URL> (545)
http://selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C10H16ClN5

>  <MolWeight> (546)
241.72054

>  <Cat> (546)
S2542

>  <Name> (546)
Phenformin (NSC-756501) HCl

>  <Synonyms> (546)
Phenethylbiguanide HCl

>  <Target> (546)
AMPK

>  <Form> (546)
Hydrochloride

>  <CAS> (546)
834-28-6

>  <URL> (546)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/04022413422D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2951    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    9.6679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951   10.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   10.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    8.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   12.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    8.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7951    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5827   10.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7627    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4165    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450    6.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9932    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1932    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521    3.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
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  8 18  1  6  0  0  0
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 19 20  1  0  0  0  0
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 22 27  1  0  0  0  0
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 28  1  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
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 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
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 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C37H67NO13

>  <MolWeight> (547)
733.92678

>  <Cat> (547)
s1635

>  <Name> (547)
Erythromycin

>  <Synonyms> (547)
E-Mycin

>  <Target> (547)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (547)
Free Base

>  <CAS> (547)
114-07-8

>  <URL> (547)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
Trospium chloride.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5669    9.7107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    5.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326    5.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    5.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 16 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 16  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C25H30ClNO3

>  <MolWeight> (548)
427.9636

>  <Cat> (548)
S2549

>  <Name> (548)
Trospium chloride

>  <Synonyms> (548)
N/A

>  <Target> (548)
AChR

>  <Form> (548)
quaternary-N chloride salt

>  <CAS> (548)
10405-02-4

>  <URL> (548)
http://selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Clomifene citrate.cdx
csChFnd80/04022413422D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C32H36ClNO8

>  <MolWeight> (549)
598.08314

>  <Cat> (549)
S2561

>  <Name> (549)
Clomifene citrate

>  <Synonyms> (549)
NSC 35770, Clomiphene citrate

>  <Target> (549)
Estrogen/progestogen Receptor

>  <Form> (549)
Citrate

>  <CAS> (549)
50-41-9

>  <URL> (549)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C19H19ClN3NaO6S

>  <MolWeight> (550)
475.87843

>  <Cat> (550)
S2564

>  <Name> (550)
Cloxacillin Sodium

>  <Synonyms> (550)
Cloxacap,BRL 1621 sodium salt

>  <Target> (550)
Anti-infection

>  <Form> (550)
Sodium Salt & hydrate

>  <CAS> (550)
7081-44-9

>  <URL> (550)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Niacin(acid).cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C6H5NO2

>  <MolWeight> (551)
123.1094

>  <Cat> (551)
S1744

>  <Name> (551)
Nicotinic Acid

>  <Synonyms> (551)
N/A

>  <Target> (551)
Vitamin

>  <Form> (551)
free base

>  <CAS> (551)
59-67-6

>  <URL> (551)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C23H30O6

>  <MolWeight> (552)
402.4807

>  <Cat> (552)
S2559

>  <Name> (552)
Cortisone acetate

>  <Synonyms> (552)
Cortone,NSC 49420

>  <Target> (552)
Glucocorticoid Receptor

>  <Form> (552)
free base

>  <CAS> (552)
50-04-4

>  <URL> (552)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C11H18ClNO3

>  <MolWeight> (553)
247.71852

>  <Cat> (553)
S2566

>  <Name> (553)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (553)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (553)
Adrenergic Receptor

>  <Form> (553)
Hydrochloride

>  <CAS> (553)
51-30-9

>  <URL> (553)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C18H19N3O3S

>  <MolWeight> (554)
357.42676

>  <Cat> (554)
S2556

>  <Name> (554)
Rosiglitazone (BRL 49653)

>  <Synonyms> (554)
BRL 49653

>  <Target> (554)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (554)
Free Base

>  <CAS> (554)
122320-73-4

>  <URL> (554)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
R7935788.cdx
csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    8.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C23H26FN6O9P

>  <MolWeight> (555)
580.4595042

>  <Cat> (555)
S2625

>  <Name> (555)
Fostamatinib (R788)

>  <Synonyms> (555)
N/A

>  <Target> (555)
Syk

>  <Form> (555)
free base

>  <CAS> (555)
901119-35-5

>  <URL> (555)
http://selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
Edaravone.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C10H10N2O

>  <MolWeight> (556)
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>  <Cat> (556)
S1326

>  <Name> (556)
Edaravone

>  <Synonyms> (556)
MCI-186

>  <Target> (556)
Antioxidant

>  <Form> (556)
free base

>  <CAS> (556)
89-25-8

>  <URL> (556)
http://selleckchem.com/products/Edaravone.html

$$$$
GSK1349572.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (557)
557

>  <Formula> (557)
C20H19F2N3O5

>  <MolWeight> (557)
419.3787664

>  <Cat> (557)
S2667

>  <Name> (557)
Dolutegravir (GSK1349572)

>  <Synonyms> (557)
GSK1349572,S/GSK1349572,Tivicay

>  <Target> (557)
Integrase

>  <Form> (557)
free base

>  <CAS> (557)
1051375-16-6

>  <URL> (557)
http://selleckchem.com/products/s-gsk1349572.html

$$$$
Suplatast tosylate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (558)
558

>  <Formula> (558)
C23H33NO7S2

>  <MolWeight> (558)
499.64062

>  <Cat> (558)
S2015

>  <Name> (558)
Suplatast Tosylate

>  <Synonyms> (558)
IPD-1151T, Suplatast Tosilate

>  <Target> (558)
Interleukins

>  <Form> (558)
Tosylate

>  <CAS> (558)
94055-76-2

>  <URL> (558)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (559)
559

>  <Formula> (559)
C26H32F2O7

>  <MolWeight> (559)
494.5248864

>  <Cat> (559)
S2608

>  <Name> (559)
Fluocinonide

>  <Synonyms> (559)
Vanos,nsc 101791

>  <Target> (559)
Glucocorticoid Receptor

>  <Form> (559)
free base

>  <CAS> (559)
356-12-7

>  <URL> (559)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Curcumin.cdx
csChFnd80/04022413422D

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   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C21H20O6

>  <MolWeight> (560)
368.3799

>  <Cat> (560)
S1848

>  <Name> (560)
Curcumin

>  <Synonyms> (560)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (560)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (560)
free base

>  <CAS> (560)
458-37-7

>  <URL> (560)
http://selleckchem.com/products/Curcumin.html

$$$$
Prednisolone acetate.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C23H30O6

>  <MolWeight> (561)
402.4807

>  <Cat> (561)
S2570

>  <Name> (561)
Prednisolone Acetate

>  <Synonyms> (561)
Omnipred,Prednisolone-21-acetate

>  <Target> (561)
Glucocorticoid Receptor

>  <Form> (561)
free base

>  <CAS> (561)
52-21-1

>  <URL> (561)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C6H8O4

>  <MolWeight> (562)
144.12532

>  <Cat> (562)
S2586

>  <Name> (562)
Dimethyl Fumarate

>  <Synonyms> (562)
DMF,Tecfidera,BG-12

>  <Target> (562)
Nrf2

>  <Form> (562)
free base

>  <CAS> (562)
624-49-7

>  <URL> (562)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C28H36O6

>  <MolWeight> (563)
468.58184

>  <Cat> (563)
S2664

>  <Name> (563)
Clinofibrate

>  <Synonyms> (563)
N/A

>  <Target> (563)
HMG-CoA Reductase

>  <Form> (563)
free base

>  <CAS> (563)
30299-08-2

>  <URL> (563)
http://selleckchem.com/products/clinofibrate.html

$$$$
Ciprofibrate.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C13H14Cl2O3

>  <MolWeight> (564)
289.15446

>  <Cat> (564)
S2665

>  <Name> (564)
Ciprofibrate

>  <Synonyms> (564)
Win-35833

>  <Target> (564)
PPAR

>  <Form> (564)
free base

>  <CAS> (564)
52214-84-3

>  <URL> (564)
http://selleckchem.com/products/ciprofibrate.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8660    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8660    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    1.6601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2328    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6286    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    5.5423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6688   15.6189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6478    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
  8 16  1  6  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 27  1  1  0  0  0
M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C16H18N3NaO5S

>  <MolWeight> (565)
387.38599

>  <Cat> (565)
S2565

>  <Name> (565)
Amoxicillin Sodium

>  <Synonyms> (565)
Clavulanate,Amoxycillin sodium

>  <Target> (565)
Antibiotics,Bacterial

>  <Form> (565)
Sodium Salt

>  <CAS> (565)
34642-77-8

>  <URL> (565)
http://selleckchem.com/products/amoxicillin-amox.html

$$$$
TG101348.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C27H36N6O3S

>  <MolWeight> (566)
524.67814

>  <Cat> (566)
S2736

>  <Name> (566)
Fedratinib (TG101348)

>  <Synonyms> (566)
SAR302503

>  <Target> (566)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (566)
free base

>  <CAS> (566)
936091-26-8

>  <URL> (566)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C20H23BrN2O4

>  <MolWeight> (567)
435.31162

>  <Cat> (567)
S2585

>  <Name> (567)
Brompheniramine hydrogen maleate

>  <Synonyms> (567)
Brompheniramine maleate

>  <Target> (567)
Histamine Receptor

>  <Form> (567)
Maleate

>  <CAS> (567)
980-71-2

>  <URL> (567)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C24H26N2O4

>  <MolWeight> (568)
406.47424

>  <Cat> (568)
S1831

>  <Name> (568)
Carvedilol

>  <Synonyms> (568)
BM-14190, SKF 105517

>  <Target> (568)
Adrenergic Receptor

>  <Form> (568)
free base

>  <CAS> (568)
72956-09-3

>  <URL> (568)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C9H14ClNO2

>  <MolWeight> (569)
203.66596

>  <Cat> (569)
S2569

>  <Name> (569)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (569)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (569)
Adrenergic Receptor

>  <Form> (569)
Hydrochloride

>  <CAS> (569)
61-76-7

>  <URL> (569)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/04022413422D

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  3  4  2  0  0  0  0
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 17 12  1  0  0  0  0
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  9 23  1  1  0  0  0
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 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C24H34O4

>  <MolWeight> (570)
386.52436

>  <Cat> (570)
S2567

>  <Name> (570)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (570)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (570)
Estrogen/progestogen Receptor

>  <Form> (570)
Free Base

>  <CAS> (570)
71-58-9

>  <URL> (570)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/04022413422D

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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C16H25ClN2O

>  <MolWeight> (571)
296.8355

>  <Cat> (571)
S3189

>  <Name> (571)
Ropinirole HCl

>  <Synonyms> (571)
SKF-101468A

>  <Target> (571)
Dopamine Receptor

>  <Form> (571)
HCl

>  <CAS> (571)
91374-20-8

>  <URL> (571)
http://selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
PF299804.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 13  1  0  0  0  0
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 22 17  1  0  0  0  0
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 13  6  1  0  0  0  0
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 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C24H25ClFN5O2

>  <MolWeight> (572)
469.9390032

>  <Cat> (572)
S2727

>  <Name> (572)
Dacomitinib (PF-00299804)

>  <Synonyms> (572)
PF299804,PF299

>  <Target> (572)
Apoptosis related,EGFR,HER2

>  <Form> (572)
free base

>  <CAS> (572)
1110813-31-4

>  <URL> (572)
http://selleckchem.com/products/pf299804.html

$$$$
Linagliptin.cdx
csChFnd80/04022413422D

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    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C25H28N8O2

>  <MolWeight> (573)
472.54222

>  <Cat> (573)
S3031

>  <Name> (573)
Linagliptin (BI-1356)

>  <Synonyms> (573)
GSK2118436

>  <Target> (573)
Autophagy,Ferroptosis

>  <Form> (573)
free base

>  <CAS> (573)
668270-12-0

>  <URL> (573)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
Erdosteine.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.9879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C8H11NO4S2

>  <MolWeight> (574)
249.30724

>  <Cat> (574)
S1825

>  <Name> (574)
Erdosteine

>  <Synonyms> (574)
KW-9144,RV 144

>  <Target> (574)
NF-¦ÊB

>  <Form> (574)
free base

>  <CAS> (574)
84611-23-4

>  <URL> (574)
http://selleckchem.com/products/erdosteine.html

$$$$
Fenoprofen calcium.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    9.6826    4.9681    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.2790    3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5790    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6209   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0209   -1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0  0  0  0
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 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C30H26CaO6

>  <MolWeight> (575)
522.60184

>  <Cat> (575)
S1823

>  <Name> (575)
Fenoprofen Calcium

>  <Synonyms> (575)
N/A

>  <Target> (575)
Immunology & Inflammation related

>  <Form> (575)
Calcium salt

>  <CAS> (575)
34597-40-5

>  <URL> (575)
http://selleckchem.com/products/fenoprofen-calcium.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.1855    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C29H30N6O6

>  <MolWeight> (576)
558.5851

>  <Cat> (576)
S1604

>  <Name> (576)
Olmesartan Medoxomil

>  <Synonyms> (576)
CS-866,RNH-6270

>  <Target> (576)
Angiotensin Receptor

>  <Form> (576)
free base

>  <CAS> (576)
144689-63-4

>  <URL> (576)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
Pramipexole.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C10H17N3S

>  <MolWeight> (577)
211.32708

>  <Cat> (577)
S2460

>  <Name> (577)
Pramipexole

>  <Synonyms> (577)
SND 919,Mirapexin,Sifrol,Mirapex

>  <Target> (577)
Dopamine Receptor

>  <Form> (577)
Free Base

>  <CAS> (577)
104632-26-0

>  <URL> (577)
http://selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C5H6ClN5

>  <MolWeight> (578)
171.58764

>  <Cat> (578)
S1983

>  <Name> (578)
Adenine HCl

>  <Synonyms> (578)
6-Aminopurine hydrochloride

>  <Target> (578)
DNA/RNA Synthesis

>  <Form> (578)
Hydrochloride

>  <CAS> (578)
2922-28-3

>  <URL> (578)
http://selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (579)
579

>  <Formula> (579)
C28H32ClN3O6

>  <MolWeight> (579)
542.02318

>  <Cat> (579)
S2017

>  <Name> (579)
Benidipine HCl

>  <Synonyms> (579)
KW-3049,(¡À)- Benidipine

>  <Target> (579)
Calcium Channel

>  <Form> (579)
Hydrochloride

>  <CAS> (579)
91599-74-5

>  <URL> (579)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Clorsulon.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C8H8Cl3N3O4S2

>  <MolWeight> (580)
380.65582

>  <Cat> (580)
S2613

>  <Name> (580)
Clorsulon

>  <Synonyms> (580)
MK-401,L631529

>  <Target> (580)
Anti-infection

>  <Form> (580)
free base

>  <CAS> (580)
60200-06-8

>  <URL> (580)
http://selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (581)
581

>  <Formula> (581)
C25H31F3O5S

>  <MolWeight> (581)
500.5708496

>  <Cat> (581)
S1992

>  <Name> (581)
Fluticasone propionate

>  <Synonyms> (581)
CCI-187881

>  <Target> (581)
Glucocorticoid Receptor

>  <Form> (581)
free base

>  <CAS> (581)
80474-14-2

>  <URL> (581)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/04022413422D

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 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C42H52N4O12

>  <MolWeight> (582)
804.88188

>  <Cat> (582)
S2020

>  <Name> (582)
Formoterol Hemifumarate

>  <Synonyms> (582)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (582)
Adrenergic Receptor

>  <Form> (582)
Hemifumarate

>  <CAS> (582)
43229-80-7

>  <URL> (582)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  7  1  2  0  0  0  0
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 10  1  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C23H23NO5S

>  <MolWeight> (583)
425.49742

>  <Cat> (583)
S2024

>  <Name> (583)
Ketotifen Fumarate

>  <Synonyms> (583)
HC 20511 fumarate

>  <Target> (583)
Histamine Receptor

>  <Form> (583)
Fumarate

>  <CAS> (583)
34580-14-8

>  <URL> (583)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C26H33NO6

>  <MolWeight> (584)
455.54332

>  <Cat> (584)
S1994

>  <Name> (584)
Lacidipine

>  <Synonyms> (584)
GX-1048, GR-43659X, SN-305

>  <Target> (584)
Calcium Channel

>  <Form> (584)
free base

>  <CAS> (584)
103890-78-4

>  <URL> (584)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/04022413422D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C17H19N3

>  <MolWeight> (585)
265.35286

>  <Cat> (585)
S2016

>  <Name> (585)
Mirtazapine

>  <Synonyms> (585)
Org3770,6-Azamianserin

>  <Target> (585)
5-HT Receptor

>  <Form> (585)
free base

>  <CAS> (585)
85650-52-8

>  <URL> (585)
http://selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C27H30Cl2O6

>  <MolWeight> (586)
521.4295

>  <Cat> (586)
S1987

>  <Name> (586)
Mometasone furoate

>  <Synonyms> (586)
SCH-32088,mometasone 17-furoate

>  <Target> (586)
Glucocorticoid Receptor

>  <Form> (586)
Furoate

>  <CAS> (586)
83919-23-7

>  <URL> (586)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C9H12N2O4S

>  <MolWeight> (587)
244.26758

>  <Cat> (587)
S3106

>  <Name> (587)
Pidotimod

>  <Synonyms> (587)
Pidotomod

>  <Target> (587)
Immunology & Inflammation related

>  <Form> (587)
free base

>  <CAS> (587)
121808-62-6

>  <URL> (587)
http://selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C8H12ClNO3

>  <MolWeight> (588)
205.63878

>  <Cat> (588)
S3113

>  <Name> (588)
Pyridoxine HCl

>  <Synonyms> (588)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (588)
Vitamin

>  <Form> (588)
Hydrochloride

>  <CAS> (588)
58-56-0

>  <URL> (588)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C15H25ClN2O2

>  <MolWeight> (589)
300.8242

>  <Cat> (589)
S2573

>  <Name> (589)
Tetracaine HCl

>  <Synonyms> (589)
Amethocaine hydrochloride

>  <Target> (589)
Calcium Channel

>  <Form> (589)
Hydrochloride

>  <CAS> (589)
136-47-0

>  <URL> (589)
http://selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C20H30ClN5O3

>  <MolWeight> (590)
423.9369

>  <Cat> (590)
S2025

>  <Name> (590)
Urapidil HCl

>  <Synonyms> (590)
N/A

>  <Target> (590)
5-HT Receptor

>  <Form> (590)
Hydrochloride

>  <CAS> (590)
64887-14-5

>  <URL> (590)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C12H15N3O3S

>  <MolWeight> (591)
281.3308

>  <Cat> (591)
S1836

>  <Name> (591)
Albendazole Oxide

>  <Synonyms> (591)
Ricobendazole,Albendazole sulfoxide

>  <Target> (591)
Microtubule Associated

>  <Form> (591)
free base

>  <CAS> (591)
54029-12-8

>  <URL> (591)
http://selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Alibendol.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C13H17NO4

>  <MolWeight> (592)
251.27838

>  <Cat> (592)
S1928

>  <Name> (592)
Alibendol

>  <Synonyms> (592)
EB 1856

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
26750-81-2

>  <URL> (592)
http://selleckchem.com/products/alibendol.html

$$$$
Aspartame.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C14H18N2O5

>  <MolWeight> (593)
294.30312

>  <Cat> (593)
S2036

>  <Name> (593)
Aspartame

>  <Synonyms> (593)
SC-18862,Nutrasweet

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
22839-47-0

>  <URL> (593)
http://selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C22H18N2

>  <MolWeight> (594)
310.39172

>  <Cat> (594)
S1854

>  <Name> (594)
Bifonazole

>  <Synonyms> (594)
Bay h 4502,(¡À)-bifonazole

>  <Target> (594)
Fungal

>  <Form> (594)
free base

>  <CAS> (594)
60628-96-8

>  <URL> (594)
http://selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C19H18Cl3N3O3S

>  <MolWeight> (595)
474.78852

>  <Cat> (595)
S1833

>  <Name> (595)
Butoconazole nitrate

>  <Synonyms> (595)
RS-35887

>  <Target> (595)
Fungal,IFN,Interleukins,TNF-alpha

>  <Form> (595)
Nitrate

>  <CAS> (595)
64872-77-1

>  <URL> (595)
http://selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C9H13N5O4

>  <MolWeight> (596)
255.23062

>  <Cat> (596)
S1878

>  <Name> (596)
Ganciclovir (BW 759)

>  <Synonyms> (596)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (596)
CMV

>  <Form> (596)
free base

>  <CAS> (596)
82410-32-0

>  <URL> (596)
http://selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C18H23N3O4S

>  <MolWeight> (597)
377.45792

>  <Cat> (597)
S2038

>  <Name> (597)
Phentolamine Mesylate

>  <Synonyms> (597)
Phentolamine methanesulfonate

>  <Target> (597)
Adrenergic Receptor

>  <Form> (597)
Mesylate

>  <CAS> (597)
65-28-1

>  <URL> (597)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (598)
598

>  <Formula> (598)
C12H14N4O4S

>  <MolWeight> (598)
310.32896

>  <Cat> (598)
S1962

>  <Name> (598)
Sulphadimethoxine

>  <Synonyms> (598)
N/A

>  <Target> (598)
Anti-infection

>  <Form> (598)
free base

>  <CAS> (598)
122-11-2

>  <URL> (598)
http://selleckchem.com/products/sulphadimethoxine.html

$$$$
Uridine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C9H12N2O6

>  <MolWeight> (599)
244.20138

>  <Cat> (599)
S2029

>  <Name> (599)
Uridine

>  <Synonyms> (599)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (599)
DNA/RNA Synthesis

>  <Form> (599)
free base

>  <CAS> (599)
58-96-8

>  <URL> (599)
http://selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04022413422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C18H28N2O7

>  <MolWeight> (600)
384.42412

>  <Cat> (600)
S1657

>  <Name> (600)
Enalaprilat Dihydrate

>  <Synonyms> (600)
MK-422 Dihydrate

>  <Target> (600)
RAAS

>  <Form> (600)
Dihydrate

>  <CAS> (600)
84680-54-6

>  <URL> (600)
http://selleckchem.com/products/Enalaprilat.html

$$$$
Cefoperazone acid.cdx
csChFnd80/04022413422D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
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 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
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 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C25H27N9O8S2

>  <MolWeight> (601)
645.66738

>  <Cat> (601)
S1611

>  <Name> (601)
Cefoperazone

>  <Synonyms> (601)
N/A

>  <Target> (601)
Antibiotics

>  <Form> (601)
free base

>  <CAS> (601)
62893-19-0

>  <URL> (601)
http://selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
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  6 16  1  0  0  0  0
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 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C21H18ClNO6

>  <MolWeight> (602)
415.82372

>  <Cat> (602)
S2602

>  <Name> (602)
Acemetacin

>  <Synonyms> (602)
K-708,TVX 1322

>  <Target> (602)
COX

>  <Form> (602)
free base

>  <CAS> (602)
53164-05-9

>  <URL> (602)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/04022413422D

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 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C33H47NO13

>  <MolWeight> (603)
665.72518

>  <Cat> (603)
S1517

>  <Name> (603)
Natamycin

>  <Synonyms> (603)
Pimaricin

>  <Target> (603)
Fungal

>  <Form> (603)
free base

>  <CAS> (603)
7681-93-8

>  <URL> (603)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/04022413422D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C47H75NO17

>  <MolWeight> (604)
926.0949

>  <Cat> (604)
S1934

>  <Name> (604)
Nystatin (Fungicidin)

>  <Synonyms> (604)
Fungicidin

>  <Target> (604)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (604)
free base

>  <CAS> (604)
62997-67-5

>  <URL> (604)
http://selleckchem.com/products/Nystatin(Mycostatin).html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (605)
605

>  <Formula> (605)
C17H26ClNO4

>  <MolWeight> (605)
343.84564

>  <Cat> (605)
S2607

>  <Name> (605)
Buflomedil HCl

>  <Synonyms> (605)
NSC 759291

>  <Target> (605)
Adrenergic Receptor

>  <Form> (605)
Hydrochloride

>  <CAS> (605)
35543-24-9

>  <URL> (605)
http://selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (606)
606

>  <Formula> (606)
C25H32ClFO5

>  <MolWeight> (606)
466.9699832

>  <Cat> (606)
S2584

>  <Name> (606)
Clobetasol propionate

>  <Synonyms> (606)
CGP9555, CCl 4725

>  <Target> (606)
Glucocorticoid Receptor

>  <Form> (606)
free base

>  <CAS> (606)
25122-46-7

>  <URL> (606)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C15H10Cl2N2O2

>  <MolWeight> (607)
321.1581

>  <Cat> (607)
S2610

>  <Name> (607)
Lonidamine (AF-1890)

>  <Synonyms> (607)
Diclondazolic Acid, DICA

>  <Target> (607)
Carbohydrate Metabolism,Others

>  <Form> (607)
free base

>  <CAS> (607)
50264-69-2

>  <URL> (607)
http://selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6097    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C15H11I4NO4

>  <MolWeight> (608)
776.87002

>  <Cat> (608)
S2599

>  <Name> (608)
L-Thyroxine

>  <Synonyms> (608)
NSC 36397,Levothyroxine

>  <Target> (608)
THR

>  <Form> (608)
free base

>  <CAS> (608)
51-48-9

>  <URL> (608)
http://selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C8H17NO5

>  <MolWeight> (609)
207.22428

>  <Cat> (609)
S2589

>  <Name> (609)
Miglitol

>  <Synonyms> (609)
BAY-M-1099,Glyset

>  <Target> (609)
Carbohydrate Metabolism

>  <Form> (609)
free base

>  <CAS> (609)
72432-03-2

>  <URL> (609)
http://selleckchem.com/products/miglitol-glyset.html

$$$$
Phenacetin.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C10H13NO2

>  <MolWeight> (610)
179.21572

>  <Cat> (610)
S2577

>  <Name> (610)
Phenacetin

>  <Synonyms> (610)
Acetophenetidin

>  <Target> (610)
COX

>  <Form> (610)
free base

>  <CAS> (610)
62-44-2

>  <URL> (610)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C19H20N2O3S

>  <MolWeight> (611)
356.4387

>  <Cat> (611)
S2590

>  <Name> (611)
Pioglitazone (AD-4833)

>  <Synonyms> (611)
U 72107

>  <Target> (611)
PPAR

>  <Form> (611)
Free Base

>  <CAS> (611)
111025-46-8

>  <URL> (611)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 15 32  1  6  0  0  0
  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C22H25ClN2O8

>  <MolWeight> (612)
480.8955

>  <Cat> (612)
S2574

>  <Name> (612)
Tetracycline HCl

>  <Synonyms> (612)
NCI-c55561

>  <Target> (612)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (612)
Hydrochloride

>  <CAS> (612)
64-75-5

>  <URL> (612)
http://selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C12H15Cl2NO5S

>  <MolWeight> (613)
356.2222

>  <Cat> (613)
S2583

>  <Name> (613)
Thiamphenicol

>  <Synonyms> (613)
Thiophenicol,Dextrosulphenidol

>  <Target> (613)
Antibiotics

>  <Form> (613)
free base

>  <CAS> (613)
15318-45-3

>  <URL> (613)
http://selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C14H12ClNO2

>  <MolWeight> (614)
261.70358

>  <Cat> (614)
S1959

>  <Name> (614)
Tolfenamic Acid

>  <Synonyms> (614)
Clotam

>  <Target> (614)
COX

>  <Form> (614)
free base

>  <CAS> (614)
13710-19-5

>  <URL> (614)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C26H25ClN2O3

>  <MolWeight> (615)
448.9413

>  <Cat> (615)
S2593

>  <Name> (615)
Tolvaptan

>  <Synonyms> (615)
OPC-41061

>  <Target> (615)
Vasopressin Receptor

>  <Form> (615)
free base

>  <CAS> (615)
150683-30-0

>  <URL> (615)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C10H13N5O4

>  <MolWeight> (616)
267.24132

>  <Cat> (616)
S2579

>  <Name> (616)
Zidovudine

>  <Synonyms> (616)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (616)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (616)
free base

>  <CAS> (616)
30516-87-1

>  <URL> (616)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Geniposide.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C17H24O10

>  <MolWeight> (617)
388.36646

>  <Cat> (617)
S2411

>  <Name> (617)
Geniposide

>  <Synonyms> (617)
N/A

>  <Target> (617)
Immunology & Inflammation related

>  <Form> (617)
free base

>  <CAS> (617)
24512-63-8

>  <URL> (617)
http://selleckchem.com/products/geniposide.html

$$$$
Gliclazide.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (618)
618

>  <Formula> (618)
C15H21N3O3S

>  <MolWeight> (618)
323.41054

>  <Cat> (618)
S2601

>  <Name> (618)
Gliclazide

>  <Synonyms> (618)
S1702, SE1702

>  <Target> (618)
Potassium Channel

>  <Form> (618)
free base

>  <CAS> (618)
21187-98-4

>  <URL> (618)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (619)
619

>  <Formula> (619)
C19H30O5

>  <MolWeight> (619)
338.4385

>  <Cat> (619)
S2605

>  <Name> (619)
Idebenone

>  <Synonyms> (619)
CV-2619

>  <Target> (619)
ROS

>  <Form> (619)
free base

>  <CAS> (619)
58186-27-9

>  <URL> (619)
http://selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/04022413422D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C23H28O11

>  <MolWeight> (620)
480.46182

>  <Cat> (620)
S2410

>  <Name> (620)
Paeoniflorin (NSC 178886)

>  <Synonyms> (620)
NSC 178886,Peoniflorin

>  <Target> (620)
COX,HIF

>  <Form> (620)
free base

>  <CAS> (620)
23180-57-6

>  <URL> (620)
http://selleckchem.com/products/paeoniflorin.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C25H31ClN2O5

>  <MolWeight> (621)
474.97704

>  <Cat> (621)
S2581

>  <Name> (621)
Quinapril HCl

>  <Synonyms> (621)
CI-906, PD-109452-2

>  <Target> (621)
RAAS

>  <Form> (621)
Hydrochloride

>  <CAS> (621)
82586-55-8

>  <URL> (621)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C65H82N2O18S2

>  <MolWeight> (622)
1243.47918

>  <Cat> (622)
S1832

>  <Name> (622)
Atracurium Besylate

>  <Synonyms> (622)
BW 33A, 51W89

>  <Target> (622)
AChR

>  <Form> (622)
Dibesylate

>  <CAS> (622)
64228-81-5

>  <URL> (622)
http://selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C9H15NO3S

>  <MolWeight> (623)
217.2853

>  <Cat> (623)
S2051

>  <Name> (623)
Captopril

>  <Synonyms> (623)
SQ 14225,Capoten

>  <Target> (623)
ACE,RAAS

>  <Form> (623)
free base

>  <CAS> (623)
62571-86-2

>  <URL> (623)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C21H22ClN

>  <MolWeight> (624)
323.85908

>  <Cat> (624)
S2044

>  <Name> (624)
Cyproheptadine HCl

>  <Synonyms> (624)
Periactin

>  <Target> (624)
Histamine Receptor

>  <Form> (624)
Hydrochloride

>  <CAS> (624)
969-33-5

>  <URL> (624)
http://selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C24H29ClO4

>  <MolWeight> (625)
416.93766

>  <Cat> (625)
S2042

>  <Name> (625)
Cyproterone Acetate

>  <Synonyms> (625)
N/A

>  <Target> (625)
Androgen Receptor

>  <Form> (625)
free base

>  <CAS> (625)
427-51-0

>  <URL> (625)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C9H13N3O5

>  <MolWeight> (626)
243.21662

>  <Cat> (626)
S2053

>  <Name> (626)
Cytidine

>  <Synonyms> (626)
N/A

>  <Target> (626)
Nucleoside Analog/Antimetabolite

>  <Form> (626)
free base

>  <CAS> (626)
65-46-3

>  <URL> (626)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C9H11FN2O5

>  <MolWeight> (627)
246.1924432

>  <Cat> (627)
S2045

>  <Name> (627)
Doxifluridine

>  <Synonyms> (627)
5'-DFUR, AMC 0101

>  <Target> (627)
Phosphorylase

>  <Form> (627)
free base

>  <CAS> (627)
3094-09-5

>  <URL> (627)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C5H4ClNO2

>  <MolWeight> (628)
145.54376

>  <Cat> (628)
S2055

>  <Name> (628)
Gimeracil

>  <Synonyms> (628)
N/A

>  <Target> (628)
Dehydrogenase

>  <Form> (628)
free base

>  <CAS> (628)
103766-25-2

>  <URL> (628)
http://selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C12H22ClN

>  <MolWeight> (629)
215.76278

>  <Cat> (629)
S2043

>  <Name> (629)
Memantine HCl

>  <Synonyms> (629)
N/A

>  <Target> (629)
NMDAR

>  <Form> (629)
Hydrochloride

>  <CAS> (629)
41100-52-1

>  <URL> (629)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Thalidomide.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C13H10N2O4

>  <MolWeight> (630)
258.2295

>  <Cat> (630)
S1193

>  <Name> (630)
Thalidomide (K17)

>  <Synonyms> (630)
K17

>  <Target> (630)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (630)
free base

>  <CAS> (630)
50-35-1

>  <URL> (630)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C23H36N2O2

>  <MolWeight> (631)
372.54414

>  <Cat> (631)
S1197

>  <Name> (631)
Finasteride

>  <Synonyms> (631)
MK-906

>  <Target> (631)
5-alpha Reductase

>  <Form> (631)
free base

>  <CAS> (631)
98319-26-7

>  <URL> (631)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/04022413422D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C22H35NO8

>  <MolWeight> (632)
441.5152

>  <Cat> (632)
S1206

>  <Name> (632)
Bisoprolol fumarate

>  <Synonyms> (632)
EMD33512

>  <Target> (632)
Adrenergic Receptor

>  <Form> (632)
fumarate

>  <CAS> (632)
104344-23-2

>  <URL> (632)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C6H10N6O

>  <MolWeight> (633)
182.1832

>  <Cat> (633)
S1221

>  <Name> (633)
Dacarbazine (NSC-45388)

>  <Synonyms> (633)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (633)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (633)
free base

>  <CAS> (633)
4342-03-4

>  <URL> (633)
http://selleckchem.com/products/Dacarbazine.html

$$$$
Entecavir hydrate.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C12H17N5O4

>  <MolWeight> (634)
295.29448

>  <Cat> (634)
S1252

>  <Name> (634)
Entecavir Hydrate

>  <Synonyms> (634)
ETV, Baraclude,BMS200475 Hydrate,SQ34676 Hydrate

>  <Target> (634)
Reverse Transcriptase

>  <Form> (634)
Hydrate

>  <CAS> (634)
209216-23-9

>  <URL> (634)
https://www.selleckchem.com/products/s1252-entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C10H8F2N4O

>  <MolWeight> (635)
238.1935264

>  <Cat> (635)
S1256

>  <Name> (635)
Rufinamide

>  <Synonyms> (635)
CGP 33101,E 2080,RUF 331,Banzel

>  <Target> (635)
Sodium Channel

>  <Form> (635)
free base

>  <CAS> (635)
106308-44-5

>  <URL> (635)
http://selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/04022413422D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C25H43NO18

>  <MolWeight> (636)
645.60482

>  <Cat> (636)
S1271

>  <Name> (636)
Acarbose

>  <Synonyms> (636)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (636)
Carbohydrate Metabolism

>  <Form> (636)
free base

>  <CAS> (636)
56180-94-0

>  <URL> (636)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C14H22N2O

>  <MolWeight> (637)
234.33728

>  <Cat> (637)
S1357

>  <Name> (637)
Lidocaine

>  <Synonyms> (637)
Alphacaine

>  <Target> (637)
Histamine Receptor

>  <Form> (637)
Free Base

>  <CAS> (637)
137-58-6

>  <URL> (637)
http://selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C19H24BrNO5S2

>  <MolWeight> (638)
490.43156

>  <Cat> (638)
S2547

>  <Name> (638)
Tiotropium Bromide hydrate

>  <Synonyms> (638)
BA 679BR

>  <Target> (638)
AChR

>  <Form> (638)
quaternary-N bromide salt&hydr

>  <CAS> (638)
139404-48-1

>  <URL> (638)
http://selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C7H4O3S

>  <MolWeight> (639)
168.16986

>  <Cat> (639)
S2603

>  <Name> (639)
Tioxolone

>  <Synonyms> (639)
Thioxolone

>  <Target> (639)
Carbonic Anhydrase

>  <Form> (639)
free base

>  <CAS> (639)
4991-65-5

>  <URL> (639)
http://selleckchem.com/products/tioxolone.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C18H30ClNO3

>  <MolWeight> (640)
343.8887

>  <Cat> (640)
S1827

>  <Name> (640)
Betaxolol HCl

>  <Synonyms> (640)
SL 75212 HCl

>  <Target> (640)
Adrenergic Receptor

>  <Form> (640)
Hydrochloride

>  <CAS> (640)
63659-19-8

>  <URL> (640)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C7H6NaO3

>  <MolWeight> (641)
161.11051

>  <Cat> (641)
S3137

>  <Name> (641)
Sodium salicylate

>  <Synonyms> (641)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (641)
NF-¦ÊB

>  <Form> (641)
sodium salt

>  <CAS> (641)
54-21-7

>  <URL> (641)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C11H12N4O2S

>  <MolWeight> (642)
264.30358

>  <Cat> (642)
S3132

>  <Name> (642)
Sulfamerazine

>  <Synonyms> (642)
RP 2632,sulphamerazine

>  <Target> (642)
Bacterial

>  <Form> (642)
free base

>  <CAS> (642)
127-79-7

>  <URL> (642)
http://selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C12H14N4O2S

>  <MolWeight> (643)
278.33016

>  <Cat> (643)
S3133

>  <Name> (643)
Sulfamethazine

>  <Synonyms> (643)
Sulfadimidine,Sulfadimerazine

>  <Target> (643)
Bacterial

>  <Form> (643)
free base

>  <CAS> (643)
57-68-1

>  <URL> (643)
http://selleckchem.com/products/sulfamethazine.html

$$$$
Trimethoprim.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C14H18N4O3

>  <MolWeight> (644)
290.31772

>  <Cat> (644)
S3129

>  <Name> (644)
Trimethoprim

>  <Synonyms> (644)
BW 56-72, NIH 204, NSC-106568

>  <Target> (644)
Antibiotics,Bacterial,DHFR

>  <Form> (644)
free base

>  <CAS> (644)
738-70-5

>  <URL> (644)
http://selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C23H32O3

>  <MolWeight> (645)
356.49838

>  <Cat> (645)
S3149

>  <Name> (645)
Estradiol valerate

>  <Synonyms> (645)
E2V

>  <Target> (645)
Estrogen/progestogen Receptor

>  <Form> (645)
free base

>  <CAS> (645)
979-32-8

>  <URL> (645)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C13H21ClN2O3S

>  <MolWeight> (646)
320.83544

>  <Cat> (646)
S3150

>  <Name> (646)
Articaine HCl

>  <Synonyms> (646)
Ultracaine

>  <Target> (646)
NF-¦ÊB

>  <Form> (646)
Hydrochloride

>  <CAS> (646)
23964-57-0

>  <URL> (646)
http://selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C27H33N3O6S

>  <MolWeight> (647)
527.63242

>  <Cat> (647)
S3151

>  <Name> (647)
Gliquidone

>  <Synonyms> (647)
Glurenorm,AR-DF 26

>  <Target> (647)
Potassium Channel

>  <Form> (647)
free base

>  <CAS> (647)
33342-05-1

>  <URL> (647)
http://selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C23H28ClN

>  <MolWeight> (648)
353.92812

>  <Cat> (648)
S3154

>  <Name> (648)
Butenafine HCl

>  <Synonyms> (648)
KP-363

>  <Target> (648)
Fungal

>  <Form> (648)
HCl

>  <CAS> (648)
101827-46-7

>  <URL> (648)
http://selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C15H23ClN2O

>  <MolWeight> (649)
282.80892

>  <Cat> (649)
S3155

>  <Name> (649)
Mepivacaine HCl

>  <Synonyms> (649)
N/A

>  <Target> (649)
Sodium Channel

>  <Form> (649)
HCl

>  <CAS> (649)
1722-62-9

>  <URL> (649)
http://selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/04022413422D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8951   16.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    8.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   16.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9692    7.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7568    8.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1775    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1775    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3857    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6941    9.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1237    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0076    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6449    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 18  2  0  0  0  0
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  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 51 53  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 57 61  1  6  0  0  0
 59 62  1  6  0  0  0
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 58 64  1  1  0  0  0
 55 65  1  6  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
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 70 74  1  0  0  0  0
 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C50H83NO23

>  <MolWeight> (650)
1066.18692

>  <Cat> (650)
S3162

>  <Name> (650)
Tylosin tartrate

>  <Synonyms> (650)
N/A

>  <Target> (650)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (650)
Tartrate

>  <CAS> (650)
74610-55-2

>  <URL> (650)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 23 13  1  0  0  0  0
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 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (651)
651

>  <Formula> (651)
C22H29NO4S

>  <MolWeight> (651)
403.53496

>  <Cat> (651)
S3163

>  <Name> (651)
Benztropine mesylate

>  <Synonyms> (651)
Cogentin mesylate, Benztropine methanesulfonate

>  <Target> (651)
Dopamine Receptor

>  <Form> (651)
Mesylate

>  <CAS> (651)
132-17-2

>  <URL> (651)
http://selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C8H14Cl2N2

>  <MolWeight> (652)
209.11616

>  <Cat> (652)
S3176

>  <Name> (652)
Betahistine 2HCl

>  <Synonyms> (652)
PT-9

>  <Target> (652)
Histamine Receptor

>  <Form> (652)
2HCl

>  <CAS> (652)
5579-84-0

>  <URL> (652)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C12H21N3O5S3

>  <MolWeight> (653)
383.50724

>  <Cat> (653)
S3178

>  <Name> (653)
Brinzolamide

>  <Synonyms> (653)
AL-4862

>  <Target> (653)
Carbonic Anhydrase

>  <Form> (653)
free base

>  <CAS> (653)
138890-62-7

>  <URL> (653)
http://selleckchem.com/products/brinzolamide.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (654)
654

>  <Formula> (654)
C17H16N2Na2O6S

>  <MolWeight> (654)
422.36328

>  <Cat> (654)
S3179

>  <Name> (654)
Carbenicillin disodium

>  <Synonyms> (654)
BRL-2064,¦Á-carboxybenzylpenicillin

>  <Target> (654)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (654)
Disodium

>  <CAS> (654)
4800-94-6

>  <URL> (654)
http://selleckchem.com/products/carbenicillin-disodium.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (655)
655

>  <Formula> (655)
C22H27BrN2O2S

>  <MolWeight> (655)
463.43098

>  <Cat> (655)
S3180

>  <Name> (655)
Eletriptan HBr

>  <Synonyms> (655)
UK-116044

>  <Target> (655)
5-HT Receptor

>  <Form> (655)
HBr

>  <CAS> (655)
177834-92-3

>  <URL> (655)
http://selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (656)
656

>  <Formula> (656)
C14H12FNO3

>  <MolWeight> (656)
261.2483832

>  <Cat> (656)
S3181

>  <Name> (656)
Flumequine

>  <Synonyms> (656)
R-802

>  <Target> (656)
Topoisomerase

>  <Form> (656)
free base

>  <CAS> (656)
42835-25-6

>  <URL> (656)
http://selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (657)
657

>  <Formula> (657)
C15H16N2Na2O6S2

>  <MolWeight> (657)
430.40688

>  <Cat> (657)
S3193

>  <Name> (657)
Ticarcillin sodium

>  <Synonyms> (657)
AB 2288, BRL 2288

>  <Target> (657)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (657)
Sodium

>  <CAS> (657)
29457-07-6

>  <URL> (657)
http://selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (658)
658

>  <Formula> (658)
C20H23N5NaO6S

>  <MolWeight> (658)
484.48129

>  <Cat> (658)
S3195

>  <Name> (658)
Azlocillin sodium salt

>  <Synonyms> (658)
N/A

>  <Target> (658)
Bacterial

>  <Form> (658)
Sodium Salt

>  <CAS> (658)
37091-65-9

>  <URL> (658)
http://selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C21H26Cl2F3N3S

>  <MolWeight> (659)
480.4174496

>  <Cat> (659)
S3201

>  <Name> (659)
Trifluoperazine 2HCl

>  <Synonyms> (659)
SKF5019

>  <Target> (659)
Dopamine Receptor

>  <Form> (659)
2HCl

>  <CAS> (659)
440-17-5

>  <URL> (659)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C9H12ClNO3

>  <MolWeight> (660)
217.64948

>  <Cat> (660)
S3185

>  <Name> (660)
Adrenalone HCl

>  <Synonyms> (660)
N/A

>  <Target> (660)
Adrenergic Receptor

>  <Form> (660)
HCl

>  <CAS> (660)
62-13-5

>  <URL> (660)
http://selleckchem.com/products/adrenalone-hcl.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    6.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 10 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C20H27NO6S

>  <MolWeight> (661)
409.49648

>  <Cat> (661)
S3199

>  <Name> (661)
Reboxetine mesylate

>  <Synonyms> (661)
PNU 155950E, FCE20124 mesylate

>  <Target> (661)
Others

>  <Form> (661)
Mesylate

>  <CAS> (661)
98769-84-7

>  <URL> (661)
http://selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C10H7F3O4

>  <MolWeight> (662)
248.1553896

>  <Cat> (662)
S3200

>  <Name> (662)
Triflusal

>  <Synonyms> (662)
UR1501

>  <Target> (662)
COX

>  <Form> (662)
free base

>  <CAS> (662)
322-79-2

>  <URL> (662)
http://selleckchem.com/products/triflusal.html

$$$$
Xylazine HCl.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (663)
663

>  <Formula> (663)
C12H17ClN2S

>  <MolWeight> (663)
256.79478

>  <Cat> (663)
S2516

>  <Name> (663)
Xylazine HCl

>  <Synonyms> (663)
BAY 1470 hydrochloride

>  <Target> (663)
Adrenergic Receptor

>  <Form> (663)
Hydrochloride

>  <CAS> (663)
23076-35-9

>  <URL> (663)
http://selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    4.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8990    5.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6490    6.8235    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.4161    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7251    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    6.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    7.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (664)
664

>  <Formula> (664)
C21H24N2O2

>  <MolWeight> (664)
336.42746

>  <Cat> (664)
S3202

>  <Name> (664)
Catharanthine

>  <Synonyms> (664)
N/A

>  <Target> (664)
AChR

>  <Form> (664)
free base

>  <CAS> (664)
2468-21-5

>  <URL> (664)
http://selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    1.0374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (665)
665

>  <Formula> (665)
C32H40ClNO4

>  <MolWeight> (665)
538.1173

>  <Cat> (665)
S3208

>  <Name> (665)
Fexofenadine HCl

>  <Synonyms> (665)
MDL 16455A

>  <Target> (665)
Histamine Receptor

>  <Form> (665)
HCl

>  <CAS> (665)
153439-40-8

>  <URL> (665)
http://selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (666)
666

>  <Formula> (666)
C13H17ClN2O2

>  <MolWeight> (666)
268.73928

>  <Cat> (666)
S3212

>  <Name> (666)
Moclobemide (Ro 111163)

>  <Synonyms> (666)
N/A

>  <Target> (666)
MAO

>  <Form> (666)
free base

>  <CAS> (666)
71320-77-9

>  <URL> (666)
http://selleckchem.com/products/moclobemide.html

$$$$
Ascorbic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (667)
667

>  <Formula> (667)
C6H8O6

>  <MolWeight> (667)
176.12412

>  <Cat> (667)
S3114

>  <Name> (667)
Vitamin C

>  <Synonyms> (667)
L-Ascorbic acid

>  <Target> (667)
Vitamin

>  <Form> (667)
free base

>  <CAS> (667)
50-81-7

>  <URL> (667)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    0.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 10 12  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C9H9N3O2S2

>  <MolWeight> (668)
255.31666

>  <Cat> (668)
S3116

>  <Name> (668)
Sulfathiazole

>  <Synonyms> (668)
N/A

>  <Target> (668)
Anti-infection

>  <Form> (668)
free base

>  <CAS> (668)
72-14-0

>  <URL> (668)
http://selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04022413422D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C40H57N5O7

>  <MolWeight> (669)
719.90988

>  <Cat> (669)
S2853

>  <Name> (669)
Carfilzomib (PR-171)

>  <Synonyms> (669)
N/A

>  <Target> (669)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (669)
free base

>  <CAS> (669)
868540-17-4

>  <URL> (669)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C17H14O4S

>  <MolWeight> (670)
314.35566

>  <Cat> (670)
S3043

>  <Name> (670)
Rofecoxib

>  <Synonyms> (670)
MK-0966

>  <Target> (670)
COX

>  <Form> (670)
free base

>  <CAS> (670)
162011-90-7

>  <URL> (670)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C25H20N4O5

>  <MolWeight> (671)
456.4501

>  <Cat> (671)
S3046

>  <Name> (671)
Azilsartan

>  <Synonyms> (671)
TAK-536

>  <Target> (671)
Angiotensin Receptor

>  <Form> (671)
free base

>  <CAS> (671)
147403-03-0

>  <URL> (671)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/04022413422D

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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  4  7  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 24 26  1  0  0  0  0
 23 24  1  0  0  0  0
  1 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C26H35N3O9

>  <MolWeight> (672)
533.5708

>  <Cat> (672)
S3045

>  <Name> (672)
Cinepazide maleate

>  <Synonyms> (672)
N/A

>  <Target> (672)
Calcium Channel

>  <Form> (672)
Maleate

>  <CAS> (672)
26328-04-1

>  <URL> (672)
http://selleckchem.com/products/cinepazide-maleate.html

$$$$
Equol.cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C15H14O3

>  <MolWeight> (673)
242.26986

>  <Cat> (673)
S2450

>  <Name> (673)
Equol

>  <Synonyms> (673)
N/A

>  <Target> (673)
Estrogen/progestogen Receptor

>  <Form> (673)
free base

>  <CAS> (673)
531-95-3

>  <URL> (673)
http://selleckchem.com/products/equol.html

$$$$
Otilonium Bromide.cdx
csChFnd80/04022413422D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C29H43BrN2O4

>  <MolWeight> (674)
563.56672

>  <Cat> (674)
S3047

>  <Name> (674)
Otilonium Bromide

>  <Synonyms> (674)
N/A

>  <Target> (674)
AChR

>  <Form> (674)
quaternary-N bromide salt

>  <CAS> (674)
26095-59-0

>  <URL> (674)
http://selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C9H12ClN3O4

>  <MolWeight> (675)
261.66228

>  <Cat> (675)
S1973

>  <Name> (675)
Cyclocytidine HCl

>  <Synonyms> (675)
NSC 145668 HCl

>  <Target> (675)
DNA/RNA Synthesis

>  <Form> (675)
Hydrochloride

>  <CAS> (675)
10212-25-6

>  <URL> (675)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Bosentan hydrate.cdx
csChFnd80/04022413422D

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 15 32  1  0  0  0  0
 10 13  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C27H31N5O7S

>  <MolWeight> (676)
569.62934

>  <Cat> (676)
S3051

>  <Name> (676)
Bosentan Hydrate

>  <Synonyms> (676)
Ro 47-0203

>  <Target> (676)
Endothelin Receptor

>  <Form> (676)
Hydrate

>  <CAS> (676)
157212-55-0

>  <URL> (676)
http://selleckchem.com/products/bosentan-hydrate.html

$$$$
Alverine citrate.cdx
csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C26H35NO7

>  <MolWeight> (677)
473.5586

>  <Cat> (677)
S3054

>  <Name> (677)
Alverine Citrate

>  <Synonyms> (677)
NSC 35459

>  <Target> (677)
5-HT Receptor

>  <Form> (677)
Citrate

>  <CAS> (677)
5560-59-8

>  <URL> (677)
http://selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 36 37  1  0  0  0  0
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 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C33H34N4O6

>  <MolWeight> (678)
582.64626

>  <Cat> (678)
S3053

>  <Name> (678)
Azelnidipine

>  <Synonyms> (678)
UR-12592

>  <Target> (678)
Calcium Channel

>  <Form> (678)
free base

>  <CAS> (678)
123524-52-7

>  <URL> (678)
http://selleckchem.com/products/azelnidipine.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/04022413422D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
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  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 18 21  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C22H32Cl4N10

>  <MolWeight> (679)
578.36848

>  <Cat> (679)
S3067

>  <Name> (679)
Chlorhexidine?2HCl

>  <Synonyms> (679)
NSC-185

>  <Target> (679)
Anti-infection

>  <Form> (679)
HCl

>  <CAS> (679)
3697-42-5

>  <URL> (679)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C18H22Cl2N2O2

>  <MolWeight> (680)
369.28548

>  <Cat> (680)
S3063

>  <Name> (680)
Diclofenac Diethylamine

>  <Synonyms> (680)
N/A

>  <Target> (680)
COX

>  <Form> (680)
Diethylamine

>  <CAS> (680)
78213-16-8

>  <URL> (680)
http://selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (681)
681

>  <Formula> (681)
C14H10Cl2KNO2

>  <MolWeight> (681)
334.239

>  <Cat> (681)
S3062

>  <Name> (681)
Diclofenac Potassium

>  <Synonyms> (681)
CGP-45840B

>  <Target> (681)
Immunology & Inflammation related

>  <Form> (681)
Potassium

>  <CAS> (681)
15307-81-0

>  <URL> (681)
http://selleckchem.com/products/diclofenac-potassium.html

$$$$
Epinephrine HCl.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C9H14ClNO3

>  <MolWeight> (682)
219.66536

>  <Cat> (682)
S3061

>  <Name> (682)
Epinephrine HCl

>  <Synonyms> (682)
Adrenaline

>  <Target> (682)
Adrenergic Receptor

>  <Form> (682)
HCl

>  <CAS> (682)
55-31-2

>  <URL> (682)
http://selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Inosine.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C10H12N4O5

>  <MolWeight> (683)
268.22608

>  <Cat> (683)
S2442

>  <Name> (683)
Inosine

>  <Synonyms> (683)
NSC 20262, INO 495

>  <Target> (683)
Others

>  <Form> (683)
free base

>  <CAS> (683)
58-63-9

>  <URL> (683)
http://selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C28H37ClO7

>  <MolWeight> (684)
521.04218

>  <Cat> (684)
S3078

>  <Name> (684)
Beclomethasone dipropionate

>  <Synonyms> (684)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (684)
Glucocorticoid Receptor

>  <Form> (684)
free base

>  <CAS> (684)
5534-09-8

>  <URL> (684)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C19H22ClNO4

>  <MolWeight> (685)
363.83528

>  <Cat> (685)
S3066

>  <Name> (685)
Naloxone HCl

>  <Synonyms> (685)
N/A

>  <Target> (685)
Opioid Receptor

>  <Form> (685)
HCl

>  <CAS> (685)
357-08-4

>  <URL> (685)
http://selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C6H10N2O2

>  <MolWeight> (686)
142.1558

>  <Cat> (686)
S3070

>  <Name> (686)
Piracetam

>  <Synonyms> (686)
UCB 6215

>  <Target> (686)
GluR

>  <Form> (686)
free base

>  <CAS> (686)
7491-74-9

>  <URL> (686)
http://selleckchem.com/products/piracetam.html

$$$$
Vanillin.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C8H8O3

>  <MolWeight> (687)
152.14732

>  <Cat> (687)
S3071

>  <Name> (687)
Vanillin

>  <Synonyms> (687)
FEMA 3107

>  <Target> (687)
Others

>  <Form> (687)
free base

>  <CAS> (687)
121-33-5

>  <URL> (687)
http://selleckchem.com/products/vanillin.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04022413422D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
CNa3O5P

>  <MolWeight> (688)
191.950771

>  <Cat> (688)
S3076

>  <Name> (688)
Foscarnet Sodium

>  <Synonyms> (688)
Phosphonoformate

>  <Target> (688)
Reverse Transcriptase

>  <Form> (688)
Sodium

>  <CAS> (688)
63585-09-1

>  <URL> (688)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C4H5KNO4S

>  <MolWeight> (689)
202.2501

>  <Cat> (689)
S2884

>  <Name> (689)
Acesulfame Potassium

>  <Synonyms> (689)
N/A

>  <Target> (689)
Others

>  <Form> (689)
Potassium Salt

>  <CAS> (689)
55589-62-3

>  <URL> (689)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C22H19ClO3

>  <MolWeight> (690)
366.83746

>  <Cat> (690)
S3079

>  <Name> (690)
Atovaquone

>  <Synonyms> (690)
Atavaquone

>  <Target> (690)
COVID-19,Fungal,Parasite

>  <Form> (690)
free base

>  <CAS> (690)
95233-18-4

>  <URL> (690)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Camostat mesilate.cdx
csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C21H26N4O8S

>  <MolWeight> (691)
494.51814

>  <Cat> (691)
S2874

>  <Name> (691)
Camostat Mesilate

>  <Synonyms> (691)
FOY-305, FOY-S980

>  <Target> (691)
COVID-19,Sodium Channel

>  <Form> (691)
Mesilate

>  <CAS> (691)
59721-29-8

>  <URL> (691)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
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 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
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M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C30H30ClN3O4

>  <MolWeight> (692)
532.0299

>  <Cat> (692)
S3052

>  <Name> (692)
Rupatadine Fumarate

>  <Synonyms> (692)
N/A

>  <Target> (692)
Histamine Receptor

>  <Form> (692)
Fumarate

>  <CAS> (692)
182349-12-8

>  <URL> (692)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (693)
693

>  <Formula> (693)
C10H13N5O5

>  <MolWeight> (693)
283.24072

>  <Cat> (693)
S2439

>  <Name> (693)
Guanosine

>  <Synonyms> (693)
N/A

>  <Target> (693)
Nucleoside Analog/Antimetabolite

>  <Form> (693)
free base

>  <CAS> (693)
118-00-3

>  <URL> (693)
http://selleckchem.com/products/guanosine.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C28H32N2O7

>  <MolWeight> (694)
508.56288

>  <Cat> (694)
S3083

>  <Name> (694)
Indacaterol Maleate

>  <Synonyms> (694)
QAB149

>  <Target> (694)
Adrenergic Receptor

>  <Form> (694)
Maleate

>  <CAS> (694)
753498-25-8

>  <URL> (694)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Triptolide.cdx
csChFnd80/04022413422D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C20H24O6

>  <MolWeight> (695)
360.40096

>  <Cat> (695)
S3604

>  <Name> (695)
Triptolide (PG490)

>  <Synonyms> (695)
NSC 163062

>  <Target> (695)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (695)
free base

>  <CAS> (695)
38748-32-2

>  <URL> (695)
http://selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C12H11NO

>  <MolWeight> (696)
185.22184

>  <Cat> (696)
S2907

>  <Name> (696)
Pirfenidone (S-7701)

>  <Synonyms> (696)
AMR-69

>  <Target> (696)
CCR,TGF-beta/Smad

>  <Form> (696)
free base

>  <CAS> (696)
53179-13-8

>  <URL> (696)
http://selleckchem.com/products/pirfenidone.html

$$$$
Lumiracoxib.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C15H13ClFNO2

>  <MolWeight> (697)
293.7206232

>  <Cat> (697)
S2903

>  <Name> (697)
Lumiracoxib

>  <Synonyms> (697)
COX-189

>  <Target> (697)
COX

>  <Form> (697)
free base

>  <CAS> (697)
220991-20-8

>  <URL> (697)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C9H10N2O3

>  <MolWeight> (698)
194.1873

>  <Cat> (698)
S2883

>  <Name> (698)
4-Aminohippuric Acid

>  <Synonyms> (698)
N/A

>  <Target> (698)
Others

>  <Form> (698)
free base

>  <CAS> (698)
61-78-9

>  <URL> (698)
http://selleckchem.com/products/4-aminohippuric-acid.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C23H27Cl2N3O2

>  <MolWeight> (699)
448.38538

>  <Cat> (699)
S1975

>  <Name> (699)
Aripiprazole

>  <Synonyms> (699)
OPC-14597

>  <Target> (699)
5-HT Receptor

>  <Form> (699)
free base

>  <CAS> (699)
129722-12-9

>  <URL> (699)
http://selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C18H20ClNOS

>  <MolWeight> (700)
333.8755

>  <Cat> (700)
S2084

>  <Name> (700)
Duloxetine HCl

>  <Synonyms> (700)
LY-248686 HCl

>  <Target> (700)
5-HT Receptor,Serotonin Transporter

>  <Form> (700)
HCl

>  <CAS> (700)
136434-34-9

>  <URL> (700)
http://selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C21H31N3O7S

>  <MolWeight> (701)
469.55174

>  <Cat> (701)
S2096

>  <Name> (701)
Almotriptan Malate

>  <Synonyms> (701)
LAS 31416

>  <Target> (701)
5-HT Receptor

>  <Form> (701)
Malate

>  <CAS> (701)
181183-52-8

>  <URL> (701)
http://selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C19H21ClFNO3

>  <MolWeight> (702)
365.8263432

>  <Cat> (702)
S3005

>  <Name> (702)
Paroxetine HCl

>  <Synonyms> (702)
BRL-29060A, FG-7051

>  <Target> (702)
Serotonin Transporter

>  <Form> (702)
Hydrochloride

>  <CAS> (702)
78246-49-8

>  <URL> (702)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C19H30ClN5O6

>  <MolWeight> (703)
459.9244

>  <Cat> (703)
S2059

>  <Name> (703)
Terazosin HCl Dihydrate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Adrenergic Receptor

>  <Form> (703)
HCl & Dihydrate

>  <CAS> (703)
70024-40-7

>  <URL> (703)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C27H37ClN2O5

>  <MolWeight> (704)
505.04608

>  <Cat> (704)
S2086

>  <Name> (704)
Ivabradine HCl

>  <Synonyms> (704)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (704)
Adrenergic Receptor

>  <Form> (704)
HCl

>  <CAS> (704)
148849-67-6

>  <URL> (704)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C18H29NO3

>  <MolWeight> (705)
307.42776

>  <Cat> (705)
S2091

>  <Name> (705)
Betaxolol

>  <Synonyms> (705)
SL 75212,Dextrobetaxolol

>  <Target> (705)
Adrenergic Receptor

>  <Form> (705)
free base

>  <CAS> (705)
63659-18-7

>  <URL> (705)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C12H15ClN2

>  <MolWeight> (706)
222.7139

>  <Cat> (706)
S2092

>  <Name> (706)
Detomidine HCl

>  <Synonyms> (706)
MPV 253AII

>  <Target> (706)
Adrenergic Receptor

>  <Form> (706)
HCl

>  <CAS> (706)
90038-01-0

>  <URL> (706)
http://selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/04022413422D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5971    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9187    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7104   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7116    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 60  1  0  0  0  0
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 62 63  1  0  0  0  0
 42 64  1  6  0  0  0
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 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 34 67  1  0  0  0  0
 68 69  2  0  0  0  0
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 73 68  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
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 84 86  2  0  0  0  0
 84 87  2  0  0  0  0
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C65H82N2O18S2

>  <MolWeight> (707)
1243.47918

>  <Cat> (707)
S2113

>  <Name> (707)
Cisatracurium Besylate

>  <Synonyms> (707)
51W89

>  <Target> (707)
Adrenergic Receptor

>  <Form> (707)
Besylate

>  <CAS> (707)
96946-42-8

>  <URL> (707)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8158    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0095    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C15H23N3O4S

>  <MolWeight> (708)
341.42582

>  <Cat> (708)
S2104

>  <Name> (708)
Levosulpiride

>  <Synonyms> (708)
RV-12309,S-(-)-Sulpiride

>  <Target> (708)
Dopamine Receptor

>  <Form> (708)
free base

>  <CAS> (708)
23672-07-3

>  <URL> (708)
http://selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/04022413422D

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   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
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  5 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C22H29NO5

>  <MolWeight> (709)
387.46936

>  <Cat> (709)
S2085

>  <Name> (709)
Trimebutine

>  <Synonyms> (709)
Mebutin

>  <Target> (709)
Opioid Receptor

>  <Form> (709)
free base

>  <CAS> (709)
39133-31-8

>  <URL> (709)
http://selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/04022413422D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    6.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    7.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    2.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C20H24ClNO4

>  <MolWeight> (710)
377.86186

>  <Cat> (710)
S2103

>  <Name> (710)
Naltrexone HCl

>  <Synonyms> (710)
PTI-901

>  <Target> (710)
Opioid Receptor

>  <Form> (710)
Hydrochloride

>  <CAS> (710)
16676-29-2

>  <URL> (710)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
icotinib.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6503    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    7.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    9.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    6.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C22H21N3O4

>  <MolWeight> (711)
391.41984

>  <Cat> (711)
S2922

>  <Name> (711)
Icotinib (BPI-2009H)

>  <Synonyms> (711)
BPI-2009H

>  <Target> (711)
EGFR

>  <Form> (711)
free base

>  <CAS> (711)
610798-31-7

>  <URL> (711)
http://selleckchem.com/products/icotinib.html

$$$$
Melatonin.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C13H16N2O2

>  <MolWeight> (712)
232.27834

>  <Cat> (712)
S1204

>  <Name> (712)
Melatonin (NSC 113928)

>  <Synonyms> (712)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (712)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (712)
free base

>  <CAS> (712)
73-31-4

>  <URL> (712)
http://selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C11H14N2O4

>  <MolWeight> (713)
238.23986

>  <Cat> (713)
S1330

>  <Name> (713)
Felbamate

>  <Synonyms> (713)
Felbatol, ADD-03055,W-554

>  <Target> (713)
NMDAR

>  <Form> (713)
free base

>  <CAS> (713)
25451-15-4

>  <URL> (713)
http://selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C19H25F3N2O6

>  <MolWeight> (714)
434.4068096

>  <Cat> (714)
S1336

>  <Name> (714)
Fluvoxamine (DU-23000) maleate

>  <Synonyms> (714)
MK-264,DU-23000 maleate

>  <Target> (714)
Serotonin Transporter

>  <Form> (714)
Maleate

>  <CAS> (714)
61718-82-9

>  <URL> (714)
http://selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C15H12N2O2

>  <MolWeight> (715)
252.26798

>  <Cat> (715)
S1391

>  <Name> (715)
Oxcarbazepine

>  <Synonyms> (715)
GP47680

>  <Target> (715)
Sodium Channel

>  <Form> (715)
free base

>  <CAS> (715)
28721-07-5

>  <URL> (715)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C8H8Cl3N3O4S2

>  <MolWeight> (716)
380.65582

>  <Cat> (716)
S1667

>  <Name> (716)
Trichlormethiazide

>  <Synonyms> (716)
N/A

>  <Target> (716)
Others

>  <Form> (716)
free base

>  <CAS> (716)
133-67-5

>  <URL> (716)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C14H12O3S

>  <MolWeight> (717)
260.30828

>  <Cat> (717)
S1761

>  <Name> (717)
Suprofen

>  <Synonyms> (717)
TN-762

>  <Target> (717)
COX

>  <Form> (717)
free base

>  <CAS> (717)
40828-46-4

>  <URL> (717)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C27H23N5O4

>  <MolWeight> (718)
481.50262

>  <Cat> (718)
S1829

>  <Name> (718)
Pranlukast

>  <Synonyms> (718)
ONO-1078,ono-rs-411

>  <Target> (718)
Immunology & Inflammation related

>  <Form> (718)
free base

>  <CAS> (718)
103177-37-3

>  <URL> (718)
http://selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C15H13N3O3S

>  <MolWeight> (719)
315.34702

>  <Cat> (719)
S1830

>  <Name> (719)
Oxfendazole

>  <Synonyms> (719)
RS-8858,Fenbendazole sulfoxide

>  <Target> (719)
Parasite

>  <Form> (719)
free base

>  <CAS> (719)
53716-50-0

>  <URL> (719)
http://selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C9H9Cl2N5S

>  <MolWeight> (720)
290.17226

>  <Cat> (720)
S1437

>  <Name> (720)
Tizanidine HCl

>  <Synonyms> (720)
DS 103-282

>  <Target> (720)
Adrenergic Receptor

>  <Form> (720)
Hydrochloride

>  <CAS> (720)
64461-82-1

>  <URL> (720)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/04022413422D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (721)
721

>  <Formula> (721)
C43H75NO16

>  <MolWeight> (721)
862.0527

>  <Cat> (721)
S4060

>  <Name> (721)
Erythromycin Ethylsuccinate

>  <Synonyms> (721)
N/A

>  <Target> (721)
Antibiotics,Bacterial

>  <Form> (721)
free base

>  <CAS> (721)
1264-62-6

>  <URL> (721)
http://selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Linezolid.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C23H23N7O5

>  <MolWeight> (722)
477.47262

>  <Cat> (722)
S1497

>  <Name> (722)
Pralatrexate (NSC 754230)

>  <Synonyms> (722)
NSC 754230

>  <Target> (722)
Apoptosis related,DHFR

>  <Form> (722)
free base

>  <CAS> (722)
146464-95-1

>  <URL> (722)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C20H34O5

>  <MolWeight> (723)
354.48096

>  <Cat> (723)
S1508

>  <Name> (723)
Alprostadil

>  <Synonyms> (723)
Prostaglandin-E1, PGE1, Edex, Muse, Liprostin

>  <Target> (723)
PGES

>  <Form> (723)
free base

>  <CAS> (723)
745-65-3

>  <URL> (723)
http://selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C19H29ClN2O4

>  <MolWeight> (724)
384.89756

>  <Cat> (724)
S1880

>  <Name> (724)
Roxatidine Acetate HCl

>  <Synonyms> (724)
HOE 760

>  <Target> (724)
Histamine Receptor

>  <Form> (724)
Hydrochloride

>  <CAS> (724)
93793-83-0

>  <URL> (724)
http://selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (725)
725

>  <Formula> (725)
C9H12N2S

>  <MolWeight> (725)
180.26998

>  <Cat> (725)
S1881

>  <Name> (725)
Protionamide

>  <Synonyms> (725)
Prothionamide, 1321-TH

>  <Target> (725)
Bacterial

>  <Form> (725)
free base

>  <CAS> (725)
14222-60-7

>  <URL> (725)
http://selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C9H10N4O2S2

>  <MolWeight> (726)
270.3313

>  <Cat> (726)
S1957

>  <Name> (726)
Sulfamethizole

>  <Synonyms> (726)
N/A

>  <Target> (726)
Bacterial

>  <Form> (726)
free base

>  <CAS> (726)
144-82-1

>  <URL> (726)
http://selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C17H20N2O2

>  <MolWeight> (727)
284.3529

>  <Cat> (727)
S1913

>  <Name> (727)
Tropicamide

>  <Synonyms> (727)
Ro 1-7683

>  <Target> (727)
AChR

>  <Form> (727)
free base

>  <CAS> (727)
1508-75-4

>  <URL> (727)
http://selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C8H11NO5S

>  <MolWeight> (728)
233.24164

>  <Cat> (728)
S1958

>  <Name> (728)
Sulbactam

>  <Synonyms> (728)
CP45899

>  <Target> (728)
Anti-infection

>  <Form> (728)
free base

>  <CAS> (728)
68373-14-8

>  <URL> (728)
http://selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C15H13NO3

>  <MolWeight> (729)
255.26862

>  <Cat> (729)
S1960

>  <Name> (729)
Pranoprofen

>  <Synonyms> (729)
Pyranoprofen,Pranopulin

>  <Target> (729)
COX,PGES

>  <Form> (729)
free base

>  <CAS> (729)
52549-17-4

>  <URL> (729)
http://selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/04022413422D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C12H21N

>  <MolWeight> (730)
179.30184

>  <Cat> (730)
S1964

>  <Name> (730)
Rimantadine

>  <Synonyms> (730)
N/A

>  <Target> (730)
Influenza Virus

>  <Form> (730)
free base

>  <CAS> (730)
13392-28-4

>  <URL> (730)
http://selleckchem.com/products/rimantadine-flumadine.html

$$$$
Meglumine.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
  5 12  1  6  0  0  0
  7 13  1  1  0  0  0
M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C7H17NO5

>  <MolWeight> (731)
195.21358

>  <Cat> (731)
S1974

>  <Name> (731)
Meglumine

>  <Synonyms> (731)
Meglumin,Methylglucamine

>  <Target> (731)
Others

>  <Form> (731)
free base

>  <CAS> (731)
6284-40-8

>  <URL> (731)
http://selleckchem.com/products/meglumine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C26H28Cl2F2N2

>  <MolWeight> (732)
477.4167264

>  <Cat> (732)
S2030

>  <Name> (732)
Flunarizine 2HCl

>  <Synonyms> (732)
KW-3149, R14950

>  <Target> (732)
Calcium Channel

>  <Form> (732)
2HCl

>  <CAS> (732)
30484-77-6

>  <URL> (732)
http://selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C24H21Cl2N3O4S

>  <MolWeight> (733)
518.41224

>  <Cat> (733)
S2031

>  <Name> (733)
Fenticonazole Nitrate

>  <Synonyms> (733)
Lomexin,REC 15-1476,Falvin

>  <Target> (733)
Fungal

>  <Form> (733)
Nitrate

>  <CAS> (733)
73151-29-8

>  <URL> (733)
http://selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C19H15ClN2O4

>  <MolWeight> (734)
370.7864

>  <Cat> (734)
S2032

>  <Name> (734)
Rebamipide

>  <Synonyms> (734)
OPC-12759,Proamipide

>  <Target> (734)
CCK receptor

>  <Form> (734)
free base

>  <CAS> (734)
90098-04-7

>  <URL> (734)
http://selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C14H21Br2ClN2

>  <MolWeight> (735)
412.59094

>  <Cat> (735)
S2060

>  <Name> (735)
Bromhexine HCl

>  <Synonyms> (735)
N/A

>  <Target> (735)
Others

>  <Form> (735)
HCl

>  <CAS> (735)
611-75-6

>  <URL> (735)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C24H36O5

>  <MolWeight> (736)
404.53964

>  <Cat> (736)
S2061

>  <Name> (736)
Lovastatin (MK-803)

>  <Synonyms> (736)
Mevinolin,Mevacor

>  <Target> (736)
Autophagy,HMG-CoA Reductase

>  <Form> (736)
free base

>  <CAS> (736)
75330-75-5

>  <URL> (736)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C5H9NO3S

>  <MolWeight> (737)
163.19486

>  <Cat> (737)
S2062

>  <Name> (737)
Tiopronin

>  <Synonyms> (737)
N/A

>  <Target> (737)
ROS

>  <Form> (737)
free base

>  <CAS> (737)
1953-02-2

>  <URL> (737)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C20H24FN3O4

>  <MolWeight> (738)
389.4206632

>  <Cat> (738)
S2064

>  <Name> (738)
Balofloxacin

>  <Synonyms> (738)
Q-35,Q-roxin

>  <Target> (738)
Topoisomerase

>  <Form> (738)
free base

>  <CAS> (738)
127294-70-6

>  <URL> (738)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (739)
739

>  <Formula> (739)
C22H29N3O4S

>  <MolWeight> (739)
431.54836

>  <Cat> (739)
S2065

>  <Name> (739)
Lafutidine

>  <Synonyms> (739)
FRG-8813

>  <Target> (739)
Histamine Receptor

>  <Form> (739)
free base

>  <CAS> (739)
118288-08-7

>  <URL> (739)
http://selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (740)
740

>  <Formula> (740)
C9H12ClN5O

>  <MolWeight> (740)
241.67748

>  <Cat> (740)
S2066

>  <Name> (740)
Moxonidine

>  <Synonyms> (740)
BDF5895

>  <Target> (740)
Imidazoline Receptor

>  <Form> (740)
free base

>  <CAS> (740)
75438-57-2

>  <URL> (740)
http://selleckchem.com/products/moxonidine.html

$$$$
Argatroban.cdx
csChFnd80/04022413422D

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    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (741)
741

>  <Formula> (741)
C23H36N6O5S

>  <MolWeight> (741)
508.63414

>  <Cat> (741)
S2069

>  <Name> (741)
Argatroban (MCI-9038)

>  <Synonyms> (741)
MCI-9038

>  <Target> (741)
Thrombin

>  <Form> (741)
free base

>  <CAS> (741)
74863-84-6

>  <URL> (741)
http://selleckchem.com/products/argatroban.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (742)
742

>  <Formula> (742)
C18H20ClN3O3S

>  <MolWeight> (742)
393.8877

>  <Cat> (742)
S2075

>  <Name> (742)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (742)
BRL-49653 HCl

>  <Target> (742)
PPAR

>  <Form> (742)
HCl

>  <CAS> (742)
302543-62-0

>  <URL> (742)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04022413422D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  2  0  0  0  0
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 36 30  1  0  0  0  0
 31 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 41 31  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
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 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
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 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
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 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
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 75 76  1  0  0  0  0
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 77 71  1  0  0  0  0
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 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (743)
743

>  <Formula> (743)
C66H68CaF2N4O10

>  <MolWeight> (743)
1155.3417264

>  <Cat> (743)
S2077

>  <Name> (743)
Atorvastatin Calcium

>  <Synonyms> (743)
N/A

>  <Target> (743)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (743)
Calcium

>  <CAS> (743)
134523-03-8

>  <URL> (743)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C8H15N7O2S3

>  <MolWeight> (744)
337.4454

>  <Cat> (744)
S2078

>  <Name> (744)
Famotidine

>  <Synonyms> (744)
MK208

>  <Target> (744)
Histamine Receptor

>  <Form> (744)
free base

>  <CAS> (744)
76824-35-6

>  <URL> (744)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3580    7.4317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
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 18 20  1  0  0  0  0
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 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (745)
745

>  <Formula> (745)
C27H35ClN2O7

>  <MolWeight> (745)
535.029

>  <Cat> (745)
S2079

>  <Name> (745)
Moexipril HCl

>  <Synonyms> (745)
RS-10085

>  <Target> (745)
ACE,COVID-19,RAAS

>  <Form> (745)
Hydrochloride

>  <CAS> (745)
82586-52-5

>  <URL> (745)
http://selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C21H23Cl2NO6

>  <MolWeight> (746)
456.31642

>  <Cat> (746)
S2080

>  <Name> (746)
Clevidipine Butyrate

>  <Synonyms> (746)
Cleviprex

>  <Target> (746)
Calcium Channel

>  <Form> (746)
free base

>  <CAS> (746)
167221-71-8

>  <URL> (746)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (747)
747

>  <Formula> (747)
C20H26ClNO2

>  <MolWeight> (747)
347.87894

>  <Cat> (747)
S2082

>  <Name> (747)
Adiphenine HCl

>  <Synonyms> (747)
NSC 129224

>  <Target> (747)
AChR

>  <Form> (747)
HCl

>  <CAS> (747)
50-42-0

>  <URL> (747)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C18H28N2O8

>  <MolWeight> (748)
400.42352

>  <Cat> (748)
S2087

>  <Name> (748)
Rivastigmine Tartrate

>  <Synonyms> (748)
ENA 713

>  <Target> (748)
AChR

>  <Form> (748)
Tartrate

>  <CAS> (748)
129101-54-8

>  <URL> (748)
http://selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (749)
749

>  <Formula> (749)
C13H17ClN2

>  <MolWeight> (749)
236.74048

>  <Cat> (749)
S2090

>  <Name> (749)
Dexmedetomidine HCl

>  <Synonyms> (749)
(+)-Medetomidine Hydrochloride

>  <Target> (749)
Adrenergic Receptor

>  <Form> (749)
HCl

>  <CAS> (749)
145108-58-3

>  <URL> (749)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C22H22N2O4

>  <MolWeight> (750)
378.42108

>  <Cat> (750)
S2097

>  <Name> (750)
Ambrisentan

>  <Synonyms> (750)
LU-208075, BSF-208075

>  <Target> (750)
Endothelin Receptor

>  <Form> (750)
free base

>  <CAS> (750)
177036-94-1

>  <URL> (750)
http://selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C24H28O2

>  <MolWeight> (751)
348.47792

>  <Cat> (751)
S2098

>  <Name> (751)
Bexarotene (LGD1069)

>  <Synonyms> (751)
Targretin

>  <Target> (751)
Retinoid Receptor

>  <Form> (751)
free base

>  <CAS> (751)
153559-49-0

>  <URL> (751)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C23H29ClN2O5S2

>  <MolWeight> (752)
513.06976

>  <Cat> (752)
S2099

>  <Name> (752)
Temocapril HCl

>  <Synonyms> (752)
CS-622 HCl

>  <Target> (752)
ACE,RAAS

>  <Form> (752)
Hydrochloride

>  <CAS> (752)
110221-44-8

>  <URL> (752)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C17H27N3O7S

>  <MolWeight> (753)
417.47718

>  <Cat> (753)
S2101

>  <Name> (753)
Gabexate Mesylate

>  <Synonyms> (753)
FOY

>  <Target> (753)
Serine Protease

>  <Form> (753)
Mesylate

>  <CAS> (753)
56974-61-9

>  <URL> (753)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C13H17NO3S

>  <MolWeight> (754)
267.34398

>  <Cat> (754)
S2102

>  <Name> (754)
Rasagiline Mesylate

>  <Synonyms> (754)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (754)
MAO

>  <Form> (754)
Mesylate

>  <CAS> (754)
161735-79-1

>  <URL> (754)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C21H28F3N3O7

>  <MolWeight> (755)
491.4581296

>  <Cat> (755)
S2108

>  <Name> (755)
Flunixin Meglumin

>  <Synonyms> (755)
Banamine

>  <Target> (755)
COX

>  <Form> (755)
Meglumin

>  <CAS> (755)
42461-84-7

>  <URL> (755)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C31H45ClN2O5S

>  <MolWeight> (756)
593.2174

>  <Cat> (756)
S2114

>  <Name> (756)
Dronedarone HCl

>  <Synonyms> (756)
SR33589

>  <Target> (756)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (756)
HCl

>  <CAS> (756)
141625-93-6

>  <URL> (756)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 26  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (757)
757

>  <Formula> (757)
C32H27ClN4O2

>  <MolWeight> (757)
535.03538

>  <Cat> (757)
S2116

>  <Name> (757)
Conivaptan HCl

>  <Synonyms> (757)
YM 087

>  <Target> (757)
Vasopressin Receptor

>  <Form> (757)
HCl

>  <CAS> (757)
168626-94-6

>  <URL> (757)
http://selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/04022413422D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (758)
758

>  <Formula> (758)
C44H76N4O10S2

>  <MolWeight> (758)
885.22504

>  <Cat> (758)
S2118

>  <Name> (758)
Ibutilide Fumarate

>  <Synonyms> (758)
U-70226E,Corvert Fumarate

>  <Target> (758)
Sodium Channel

>  <Form> (758)
Fumarate

>  <CAS> (758)
122647-32-9

>  <URL> (758)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/04022413422D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (759)
759

>  <Formula> (759)
C31H48O2S2

>  <MolWeight> (759)
516.84162

>  <Cat> (759)
S2119

>  <Name> (759)
Probucol

>  <Synonyms> (759)
DH-581

>  <Target> (759)
LDL

>  <Form> (759)
free base

>  <CAS> (759)
23288-49-5

>  <URL> (759)
http://selleckchem.com/products/probucol.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    8.8933    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    7.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8826    2.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (760)
760

>  <Formula> (760)
C22H26BrClN2O3S

>  <MolWeight> (760)
513.87544

>  <Cat> (760)
S2120

>  <Name> (760)
Arbidol HCl

>  <Synonyms> (760)
Umifenovir hydrochloride, Arbidol hydrochloride

>  <Target> (760)
Influenza Virus

>  <Form> (760)
Hydrochloride

>  <CAS> (760)
131707-23-8

>  <URL> (760)
http://selleckchem.com/products/Arbidol-hcl.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (761)
761

>  <Formula> (761)
C24H30F2O6

>  <MolWeight> (761)
452.4882064

>  <Cat> (761)
S2470

>  <Name> (761)
Fluocinolone Acetonide

>  <Synonyms> (761)
Flucort-N

>  <Target> (761)
Glucocorticoid Receptor

>  <Form> (761)
free base

>  <CAS> (761)
67-73-2

>  <URL> (761)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (762)
762

>  <Formula> (762)
C18H23Cl2NO

>  <MolWeight> (762)
340.28732

>  <Cat> (762)
S2499

>  <Name> (762)
Phenoxybenzamine HCl

>  <Synonyms> (762)
NSC 37448, NCI-c01661

>  <Target> (762)
Adrenergic Receptor

>  <Form> (762)
HCl

>  <CAS> (762)
63-92-3

>  <URL> (762)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (763)
763

>  <Formula> (763)
C21H27NO3

>  <MolWeight> (763)
341.44398

>  <Cat> (763)
S2500

>  <Name> (763)
Propafenone HCl

>  <Synonyms> (763)
N/A

>  <Target> (763)
Sodium Channel

>  <Form> (763)
Hydrochloride

>  <CAS> (763)
34183-22-7

>  <URL> (763)
http://selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Roxithromycin.cdx
csChFnd80/04022413422D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  9  1  0  0  0  0
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  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
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 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
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 27 33  1  0  0  0  0
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 36 30  1  1  0  0  0
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 39 40  1  0  0  0  0
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 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (764)
764

>  <Formula> (764)
C41H76N2O15

>  <MolWeight> (764)
837.04654

>  <Cat> (764)
S2506

>  <Name> (764)
Roxithromycin

>  <Synonyms> (764)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (764)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (764)
free base

>  <CAS> (764)
80214-83-1

>  <URL> (764)
http://selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (765)
765

>  <Formula> (765)
C13H11N3O4S2

>  <MolWeight> (765)
337.37414

>  <Cat> (765)
S2512

>  <Name> (765)
Tenoxicam

>  <Synonyms> (765)
Ro-12-0068

>  <Target> (765)
Immunology & Inflammation related

>  <Form> (765)
free base

>  <CAS> (765)
59804-37-4

>  <URL> (765)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
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 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (766)
766

>  <Formula> (766)
C8H10NNaO5S

>  <MolWeight> (766)
255.22347

>  <Cat> (766)
S2551

>  <Name> (766)
Sulbactam sodium

>  <Synonyms> (766)
Unasyn, CP-45899-2

>  <Target> (766)
¦Â-lactamase

>  <Form> (766)
Sodium  salt

>  <CAS> (766)
69388-84-7

>  <URL> (766)
http://selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (767)
767

>  <Formula> (767)
C16H25ClN2

>  <MolWeight> (767)
280.8361

>  <Cat> (767)
S2576

>  <Name> (767)
Xylometazoline HCl

>  <Synonyms> (767)
N/A

>  <Target> (767)
Adrenergic Receptor

>  <Form> (767)
HCl

>  <CAS> (767)
1218-35-5

>  <URL> (767)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    8.6061    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9290    1.5876    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (768)
768

>  <Formula> (768)
C10H11N4NaO5S

>  <MolWeight> (768)
322.27291

>  <Cat> (768)
S3000

>  <Name> (768)
Carbazochrome sodium sulfonate (AC-17)

>  <Synonyms> (768)
N/A

>  <Target> (768)
Others

>  <Form> (768)
Sodium

>  <CAS> (768)
51460-26-5

>  <URL> (768)
http://selleckchem.com/products/carbazochrome-sodium-sulfonate.html

$$$$
Clevudine.cdx
csChFnd80/04022413422D

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    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (769)
769

>  <Formula> (769)
C10H13FN2O5

>  <MolWeight> (769)
260.2190232

>  <Cat> (769)
S3001

>  <Name> (769)
Clevudine

>  <Synonyms> (769)
Levovir,L-FMAU

>  <Target> (769)
DNA/RNA Synthesis

>  <Form> (769)
free base

>  <CAS> (769)
163252-36-6

>  <URL> (769)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 11  5  1  0  0  0  0
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 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C17H14O3S

>  <MolWeight> (770)
298.35626

>  <Cat> (770)
S3008

>  <Name> (770)
Zaltoprofen

>  <Synonyms> (770)
CN100,Soleton

>  <Target> (770)
COX

>  <Form> (770)
free base

>  <CAS> (770)
74711-43-6

>  <URL> (770)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  2  0  0  0  0
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M  END
>  <Mol_ID> (771)
771

>  <Formula> (771)
C21H23N7O2S

>  <MolWeight> (771)
437.51802

>  <Cat> (771)
S3012

>  <Name> (771)
Pazopanib

>  <Synonyms> (771)
GW786034

>  <Target> (771)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (771)
Free Base

>  <CAS> (771)
444731-52-6

>  <URL> (771)
http://selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (772)
772

>  <Formula> (772)
C16H19N3O5S

>  <MolWeight> (772)
365.40416

>  <Cat> (772)
S3015

>  <Name> (772)
Amoxicillin

>  <Synonyms> (772)
Amoxycillin

>  <Target> (772)
Antibiotics,Bacterial

>  <Form> (772)
Free Base

>  <CAS> (772)
26787-78-0

>  <URL> (772)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (773)
773

>  <Formula> (773)
C9H8O4

>  <MolWeight> (773)
180.15742

>  <Cat> (773)
S3017

>  <Name> (773)
Aspirin (NSC 27223)

>  <Synonyms> (773)
Acetylsalicylic acid, ASA

>  <Target> (773)
Autophagy,COX,Mitophagy

>  <Form> (773)
free base

>  <CAS> (773)
50-78-2

>  <URL> (773)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (774)
774

>  <Formula> (774)
C13H9F3N2O2

>  <MolWeight> (774)
282.2179696

>  <Cat> (774)
S3018

>  <Name> (774)
Niflumic acid

>  <Synonyms> (774)
Nifluril

>  <Target> (774)
COX,GABA Receptor

>  <Form> (774)
free base

>  <CAS> (774)
4394-00-7

>  <URL> (774)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (775)
775

>  <Formula> (775)
C25H35N3O6S

>  <MolWeight> (775)
505.6269

>  <Cat> (775)
S1639

>  <Name> (775)
Amprenavir (VX-478)

>  <Synonyms> (775)
141W94, VX-478, KVX-478

>  <Target> (775)
HIV Protease

>  <Form> (775)
free base

>  <CAS> (775)
161814-49-9

>  <URL> (775)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04022413422D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (776)
776

>  <Formula> (776)
C29H43N3O8S

>  <MolWeight> (776)
593.73202

>  <Cat> (776)
S1620

>  <Name> (776)
Darunavir Ethanolate

>  <Synonyms> (776)
TMC-114, UIC 94017

>  <Target> (776)
COVID-19,HIV Protease

>  <Form> (776)
Ethanolate

>  <CAS> (776)
635728-49-3

>  <URL> (776)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (777)
777

>  <Formula> (777)
C16H27ClN2O3

>  <MolWeight> (777)
330.85018

>  <Cat> (777)
S1828

>  <Name> (777)
Proparacaine HCl

>  <Synonyms> (777)
Proxymetacaine Hydrochloride

>  <Target> (777)
Sodium Channel

>  <Form> (777)
Hydrochloride

>  <CAS> (777)
5875-06-9

>  <URL> (777)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C18H14N4O5S

>  <MolWeight> (778)
398.39256

>  <Cat> (778)
S1576

>  <Name> (778)
Sulfasalazine (NSC 667219)

>  <Synonyms> (778)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (778)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (778)
free base

>  <CAS> (778)
599-79-1

>  <URL> (778)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C22H23ClKN6O

>  <MolWeight> (779)
462.00892

>  <Cat> (779)
S1359

>  <Name> (779)
Losartan Potassium (DuP 753)

>  <Synonyms> (779)
MK 954,DuP 753

>  <Target> (779)
Angiotensin Receptor

>  <Form> (779)
Potassium salt

>  <CAS> (779)
124750-99-8

>  <URL> (779)
http://selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
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 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C19H22F2N4O3

>  <MolWeight> (780)
392.3997864

>  <Cat> (780)
S1884

>  <Name> (780)
Sparfloxacin

>  <Synonyms> (780)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (780)
Antibiotics,Bacterial

>  <Form> (780)
free base

>  <CAS> (780)
110871-86-8

>  <URL> (780)
http://selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 10 13  1  0  0  0  0
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 16 11  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C19H17NOS

>  <MolWeight> (781)
307.40938

>  <Cat> (781)
S2058

>  <Name> (781)
Tolnaftate

>  <Synonyms> (781)
N/A

>  <Target> (781)
Fungal

>  <Form> (781)
free base

>  <CAS> (781)
2398-96-1

>  <URL> (781)
http://selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C13H13ClN2O2

>  <MolWeight> (782)
264.70752

>  <Cat> (782)
S2067

>  <Name> (782)
Ozagrel HCl

>  <Synonyms> (782)
OKY-046 HCl

>  <Target> (782)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (782)
HCl

>  <CAS> (782)
78712-43-3

>  <URL> (782)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (783)
783

>  <Formula> (783)
C8H14BrNO2

>  <MolWeight> (783)
236.10626

>  <Cat> (783)
S2614

>  <Name> (783)
Arecoline HBr

>  <Synonyms> (783)
NSC-31750

>  <Target> (783)
AChR

>  <Form> (783)
HBr

>  <CAS> (783)
300-08-3

>  <URL> (783)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/04022413422D

 54 58  0  0  0  0  0  0  0  0999 V2000
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    9.5160    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7243   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
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 32 28  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 41  1  0  0  0  0
  8 47  1  1  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (784)
784

>  <Formula> (784)
C40H53N7O5S2

>  <MolWeight> (784)
776.02272

>  <Cat> (784)
S2900

>  <Name> (784)
Cobicistat (GS-9350)

>  <Synonyms> (784)
N/A

>  <Target> (784)
P450 (e.g. CYP17)

>  <Form> (784)
free base

>  <CAS> (784)
1004316-88-4

>  <URL> (784)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2306    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (785)
785

>  <Formula> (785)
C20H30N2O3S2

>  <MolWeight> (785)
410.5938

>  <Cat> (785)
S4000

>  <Name> (785)
Pergolide Mesylate

>  <Synonyms> (785)
LY127809

>  <Target> (785)
Dopamine Receptor

>  <Form> (785)
Mesylate

>  <CAS> (785)
66104-23-2

>  <URL> (785)
http://selleckchem.com/products/Pergolide-mesylate.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/04022413422D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
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M  END
>  <Mol_ID> (786)
786

>  <Formula> (786)
C32H30FN3O10

>  <MolWeight> (786)
635.5931032

>  <Cat> (786)
S4001

>  <Name> (786)
Cabozantinib malate

>  <Synonyms> (786)
XL184

>  <Target> (786)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (786)
Malate

>  <CAS> (786)
1140909-48-3

>  <URL> (786)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-05208749.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2988    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (787)
787

>  <Formula> (787)
C30H35ClN2O3

>  <MolWeight> (787)
507.0635

>  <Cat> (787)
S2128

>  <Name> (787)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (787)
TSE-424

>  <Target> (787)
Estrogen/progestogen Receptor

>  <Form> (787)
Hydrochloride

>  <CAS> (787)
198480-56-7

>  <URL> (787)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/04022413422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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 12 14  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (788)
788

>  <Formula> (788)
C18H29ClN2O4

>  <MolWeight> (788)
372.88686

>  <Cat> (788)
S4010

>  <Name> (788)
Acebutolol HCl

>  <Synonyms> (788)
N/A

>  <Target> (788)
Adrenergic Receptor

>  <Form> (788)
Hydrochloride

>  <CAS> (788)
34381-68-5

>  <URL> (788)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 20  2  0  0  0  0
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 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (789)
789

>  <Formula> (789)
C20H21N3O7S

>  <MolWeight> (789)
447.46164

>  <Cat> (789)
S4011

>  <Name> (789)
Ampiroxicam

>  <Synonyms> (789)
CP 65703

>  <Target> (789)
COX

>  <Form> (789)
free base

>  <CAS> (789)
99464-64-9

>  <URL> (789)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (790)
790

>  <Formula> (790)
C24H40O3

>  <MolWeight> (790)
376.5726

>  <Cat> (790)
S4003

>  <Name> (790)
Lithocholic acid

>  <Synonyms> (790)
N/A

>  <Target> (790)
FXR

>  <Form> (790)
free base

>  <CAS> (790)
434-13-9

>  <URL> (790)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (791)
791

>  <Formula> (791)
C21H24N4O2S

>  <MolWeight> (791)
396.50586

>  <Cat> (791)
S4009

>  <Name> (791)
Mirabegron

>  <Synonyms> (791)
YM 178

>  <Target> (791)
Adrenergic Receptor

>  <Form> (791)
free base

>  <CAS> (791)
223673-61-8

>  <URL> (791)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (792)
792

>  <Formula> (792)
C4H8N2S

>  <MolWeight> (792)
116.18472

>  <Cat> (792)
S4017

>  <Name> (792)
Allylthiourea

>  <Synonyms> (792)
N/A

>  <Target> (792)
ROS

>  <Form> (792)
free base

>  <CAS> (792)
109-57-9

>  <URL> (792)
http://selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (793)
793

>  <Formula> (793)
C17H23NO3

>  <MolWeight> (793)
289.36942

>  <Cat> (793)
S4014

>  <Name> (793)
Hyoscyamine

>  <Synonyms> (793)
Daturine

>  <Target> (793)
AChR

>  <Form> (793)
free base

>  <CAS> (793)
101-31-5

>  <URL> (793)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
794

>  <Formula> (794)
C23H26ClN7O3

>  <MolWeight> (794)
483.95064

>  <Cat> (794)
S4019

>  <Name> (794)
Avanafil

>  <Synonyms> (794)
N/A

>  <Target> (794)
PDE

>  <Form> (794)
free base

>  <CAS> (794)
330784-47-9

>  <URL> (794)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (795)
795

>  <Formula> (795)
C13H19NO4S

>  <MolWeight> (795)
285.35926

>  <Cat> (795)
S4022

>  <Name> (795)
Probenecid

>  <Synonyms> (795)
Benemid

>  <Target> (795)
Taste Receptor,TRP Channel

>  <Form> (795)
free base

>  <CAS> (795)
57-66-9

>  <URL> (795)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (796)
796

>  <Formula> (796)
C13H21ClN2O2

>  <MolWeight> (796)
272.77104

>  <Cat> (796)
S4023

>  <Name> (796)
Procaine HCl

>  <Synonyms> (796)
Novocaine HCl

>  <Target> (796)
AChR,NMDAR,Sodium Channel

>  <Form> (796)
HCl

>  <CAS> (796)
51-05-8

>  <URL> (796)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/04022413422D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (797)
797

>  <Formula> (797)
C42H38O20

>  <MolWeight> (797)
862.73912

>  <Cat> (797)
S4033

>  <Name> (797)
Sennoside A

>  <Synonyms> (797)
NSC 112929

>  <Target> (797)
MAO

>  <Form> (797)
Free Base

>  <CAS> (797)
81-27-6

>  <URL> (797)
http://selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/04022413422D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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  2  6  1  6  0  0  0
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  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
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  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
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 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (798)
798

>  <Formula> (798)
C42H38O20

>  <MolWeight> (798)
862.73912

>  <Cat> (798)
S4018

>  <Name> (798)
Sennoside B

>  <Synonyms> (798)
N/A

>  <Target> (798)
PDGFR

>  <Form> (798)
Free Base

>  <CAS> (798)
128-57-4

>  <URL> (798)
http://selleckchem.com/products/sennoside-b.html

$$$$
Sodium picosulfate.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (799)
799

>  <Formula> (799)
C18H13NNa2O8S2

>  <MolWeight> (799)
481.40726

>  <Cat> (799)
S4020

>  <Name> (799)
Sodium Picosulfate

>  <Synonyms> (799)
N/A

>  <Target> (799)
Others

>  <Form> (799)
Sodium Salt

>  <CAS> (799)
10040-45-6

>  <URL> (799)
http://selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (800)
800

>  <Formula> (800)
C14H11NO5

>  <MolWeight> (800)
273.24084

>  <Cat> (800)
S4021

>  <Name> (800)
Tolcapone

>  <Synonyms> (800)
Ro 40-7592

>  <Target> (800)
COMT,Histone Methyltransferase,Transferase

>  <Form> (800)
free base

>  <CAS> (800)
134308-13-7

>  <URL> (800)
http://selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (801)
801

>  <Formula> (801)
C5H8N4O3S2

>  <MolWeight> (801)
236.27202

>  <Cat> (801)
S4039

>  <Name> (801)
Methazolamide

>  <Synonyms> (801)
CL 8490

>  <Target> (801)
Carbonic Anhydrase

>  <Form> (801)
free base

>  <CAS> (801)
554-57-4

>  <URL> (801)
http://selleckchem.com/products/methazolamide.html

$$$$
Nabumetone.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (802)
802

>  <Formula> (802)
C15H16O2

>  <MolWeight> (802)
228.28634

>  <Cat> (802)
S4051

>  <Name> (802)
Nabumetone

>  <Synonyms> (802)
BRL-14777

>  <Target> (802)
COX

>  <Form> (802)
free base

>  <CAS> (802)
42924-53-8

>  <URL> (802)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (803)
803

>  <Formula> (803)
C17H18Cl3N

>  <MolWeight> (803)
342.69052

>  <Cat> (803)
S4053

>  <Name> (803)
Sertraline HCl

>  <Synonyms> (803)
CP-51974-1 HCl

>  <Target> (803)
5-HT Receptor,Serotonin Transporter

>  <Form> (803)
HCl

>  <CAS> (803)
79559-97-0

>  <URL> (803)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
methyclothiazide.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (804)
804

>  <Formula> (804)
C9H11Cl2N3O4S2

>  <MolWeight> (804)
360.23734

>  <Cat> (804)
S4057

>  <Name> (804)
Methyclothiazide

>  <Synonyms> (804)
N/A

>  <Target> (804)
Others

>  <Form> (804)
free base

>  <CAS> (804)
135-07-9

>  <URL> (804)
http://selleckchem.com/products/methyclothiazide.html

$$$$
retapamulin.cdx
csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (805)
805

>  <Formula> (805)
C30H47NO4S

>  <MolWeight> (805)
517.76348

>  <Cat> (805)
S4056

>  <Name> (805)
Retapamulin

>  <Synonyms> (805)
SB-275833

>  <Target> (805)
Antibiotics

>  <Form> (805)
free base

>  <CAS> (805)
224452-66-8

>  <URL> (805)
http://selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (806)
806

>  <Formula> (806)
C6H8N4O4

>  <MolWeight> (806)
200.15212

>  <Cat> (806)
S4062

>  <Name> (806)
Ronidazole

>  <Synonyms> (806)
N/A

>  <Target> (806)
Anti-infection

>  <Form> (806)
free base

>  <CAS> (806)
7681-76-7

>  <URL> (806)
http://selleckchem.com/products/ronidazole.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (807)
807

>  <Formula> (807)
C17H27ClN2O

>  <MolWeight> (807)
310.86208

>  <Cat> (807)
S4058

>  <Name> (807)
Ropivacaine HCl

>  <Synonyms> (807)
LEA-103 HCl

>  <Target> (807)
Sodium Channel

>  <Form> (807)
HCl

>  <CAS> (807)
98717-15-8

>  <URL> (807)
http://selleckchem.com/products/ropivacaine-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (808)
808

>  <Formula> (808)
C21H23N2NaO6S

>  <MolWeight> (808)
454.47189

>  <Cat> (808)
S4042

>  <Name> (808)
Nafcillin Sodium

>  <Synonyms> (808)
CL 8491

>  <Target> (808)
¦Â-lactamase

>  <Form> (808)
sodium Salt

>  <CAS> (808)
7177-50-6

>  <URL> (808)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (809)
809

>  <Formula> (809)
C20H26O2

>  <MolWeight> (809)
298.41924

>  <Cat> (809)
S4040

>  <Name> (809)
Norethindrone

>  <Synonyms> (809)
Norethisterone

>  <Target> (809)
Others,0

>  <Form> (809)
free base

>  <CAS> (809)
68-22-4

>  <URL> (809)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (810)
810

>  <Formula> (810)
C14H8N2Na2O6

>  <MolWeight> (810)
346.20266

>  <Cat> (810)
S4041

>  <Name> (810)
Olsalazine Sodium

>  <Synonyms> (810)
N/A

>  <Target> (810)
Anti-infection

>  <Form> (810)
Disodium Salt

>  <CAS> (810)
6054-98-4

>  <URL> (810)
http://selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (811)
811

>  <Formula> (811)
C13H17ClN2

>  <MolWeight> (811)
236.74048

>  <Cat> (811)
S4043

>  <Name> (811)
Tetrahydrozoline HCl

>  <Synonyms> (811)
Tetryzoline HCl

>  <Target> (811)
Adrenergic Receptor

>  <Form> (811)
hydrochloride

>  <CAS> (811)
522-48-5

>  <URL> (811)
http://selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C18H14F3N3O4S

>  <MolWeight> (812)
425.3816696

>  <Cat> (812)
S4044

>  <Name> (812)
Toltrazuril

>  <Synonyms> (812)
N/A

>  <Target> (812)
Parasite

>  <Form> (812)
free base

>  <CAS> (812)
69004-03-1

>  <URL> (812)
http://selleckchem.com/products/toltrazuril.html

$$$$
Dibucaine HCL.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C20H30ClN3O2

>  <MolWeight> (813)
379.9241

>  <Cat> (813)
S4038

>  <Name> (813)
Dibucaine HCl

>  <Synonyms> (813)
Cinchocaine HCl

>  <Target> (813)
Sodium Channel

>  <Form> (813)
hydrochloride

>  <CAS> (813)
61-12-1

>  <URL> (813)
http://selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4 10  2  0  0  0  0
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 13 18  2  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C21H27NO4S

>  <MolWeight> (814)
389.50838

>  <Cat> (814)
S4034

>  <Name> (814)
Diphemanil Methylsulfate

>  <Synonyms> (814)
N/A

>  <Target> (814)
AChR

>  <Form> (814)
Methylsulfate

>  <CAS> (814)
62-97-5

>  <URL> (814)
http://selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
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  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
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 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 25 21  2  0  0  0  0
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 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
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M  END
>  <Mol_ID> (815)
815

>  <Formula> (815)
C24H33ClN2O3

>  <MolWeight> (815)
432.98342

>  <Cat> (815)
S4037

>  <Name> (815)
Doxapram HCl

>  <Synonyms> (815)
N/A

>  <Target> (815)
Potassium Channel

>  <Form> (815)
HCl

>  <CAS> (815)
7081-53-0

>  <URL> (815)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (816)
816

>  <Formula> (816)
C16H25NO2

>  <MolWeight> (816)
263.3752

>  <Cat> (816)
S4113

>  <Name> (816)
Desvenlafaxine

>  <Synonyms> (816)
WY 45233  Succinate

>  <Target> (816)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (816)
Free Base

>  <CAS> (816)
93413-62-8

>  <URL> (816)
http://selleckchem.com/products/desvenlafaxine.html

$$$$

csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3312    9.9374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.3312    7.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2432   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (817)
817

>  <Formula> (817)
C20H33NO7

>  <MolWeight> (817)
399.47852

>  <Cat> (817)
S4112

>  <Name> (817)
Desvenlafaxine Succinate hydrate

>  <Synonyms> (817)
WY 45233  Succinate

>  <Target> (817)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (817)
Succinate hydrate

>  <CAS> (817)
386750-22-7

>  <URL> (817)
http://selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (818)
818

>  <Formula> (818)
C19H18Cl2N3NaO6S

>  <MolWeight> (818)
510.32349

>  <Cat> (818)
S4111

>  <Name> (818)
Dicloxacillin Sodium

>  <Synonyms> (818)
Veracillin, BRL1702

>  <Target> (818)
¦Â-lactamase

>  <Form> (818)
Sodium Salt

>  <CAS> (818)
343-55-5

>  <URL> (818)
http://selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (819)
819

>  <Formula> (819)
C25H28O3

>  <MolWeight> (819)
376.48802

>  <Cat> (819)
S4110

>  <Name> (819)
Estradiol Benzoate

>  <Synonyms> (819)
¦Â-Estradiol 3-benzoate

>  <Target> (819)
Estrogen/progestogen Receptor

>  <Form> (819)
free base

>  <CAS> (819)
50-50-0

>  <URL> (819)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (820)
820

>  <Formula> (820)
C7H6NNaO3

>  <MolWeight> (820)
175.11721

>  <Cat> (820)
S4073

>  <Name> (820)
Sodium 4-Aminosalicylate

>  <Synonyms> (820)
N/A

>  <Target> (820)
NF-¦ÊB

>  <Form> (820)
Sodium Salt

>  <CAS> (820)
6018-19-5

>  <URL> (820)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (821)
821

>  <Formula> (821)
C16H14N2O3S

>  <MolWeight> (821)
314.35896

>  <Cat> (821)
S4049

>  <Name> (821)
Valdecoxib

>  <Synonyms> (821)
N/A

>  <Target> (821)
COX

>  <Form> (821)
free base

>  <CAS> (821)
181695-72-7

>  <URL> (821)
http://selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (822)
822

>  <Formula> (822)
C22H19NO4

>  <MolWeight> (822)
361.39056

>  <Cat> (822)
S4047

>  <Name> (822)
Bisacodyl

>  <Synonyms> (822)
N/A

>  <Target> (822)
Others

>  <Form> (822)
free base

>  <CAS> (822)
603-50-9

>  <URL> (822)
http://selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C7H10N2O2S

>  <MolWeight> (823)
186.2315

>  <Cat> (823)
S4048

>  <Name> (823)
Carbimazole

>  <Synonyms> (823)
N/A

>  <Target> (823)
TSH Receptor

>  <Form> (823)
free base

>  <CAS> (823)
22232-54-8

>  <URL> (823)
http://selleckchem.com/products/carbimazole.html

$$$$
Decamethonium bromide.cdx
csChFnd80/04022413422D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C16H38Br2N2

>  <MolWeight> (824)
418.29432

>  <Cat> (824)
S4072

>  <Name> (824)
Decamethonium Bromide

>  <Synonyms> (824)
N/A

>  <Target> (824)
AChR

>  <Form> (824)
Bromide

>  <CAS> (824)
541-22-0

>  <URL> (824)
http://selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C26H36O3

>  <MolWeight> (825)
396.56224

>  <Cat> (825)
S4046

>  <Name> (825)
Estradiol Cypionate

>  <Synonyms> (825)
N/A

>  <Target> (825)
Estrogen/progestogen Receptor

>  <Form> (825)
free base

>  <CAS> (825)
313-06-4

>  <URL> (825)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C17H17ClO6

>  <MolWeight> (826)
352.76628

>  <Cat> (826)
S4071

>  <Name> (826)
Griseofulvin

>  <Synonyms> (826)
N/A

>  <Target> (826)
Microtubule Associated

>  <Form> (826)
free base

>  <CAS> (826)
126-07-8

>  <URL> (826)
http://selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/04022413422D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
CH6ClN3

>  <MolWeight> (827)
95.53144

>  <Cat> (827)
S4070

>  <Name> (827)
Guanidine HCl

>  <Synonyms> (827)
Aminoformamidine HCl

>  <Target> (827)
Others

>  <Form> (827)
Hydrochloride

>  <CAS> (827)
50-01-1

>  <URL> (827)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (828)
828

>  <Formula> (828)
C15H15NO2

>  <MolWeight> (828)
241.2851

>  <Cat> (828)
S4078

>  <Name> (828)
Mefenamic Acid

>  <Synonyms> (828)
CI 473, CN-35355

>  <Target> (828)
COX

>  <Form> (828)
free base

>  <CAS> (828)
61-68-7

>  <URL> (828)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Mequinol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C7H8O2

>  <MolWeight> (829)
124.13722

>  <Cat> (829)
S4077

>  <Name> (829)
Mequinol

>  <Synonyms> (829)
N/A

>  <Target> (829)
Others

>  <Form> (829)
free base

>  <CAS> (829)
150-76-5

>  <URL> (829)
http://selleckchem.com/products/mequinol.html

$$$$
Pirarubicin.cdx
csChFnd80/04022413422D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (830)
830

>  <Formula> (830)
C32H37NO12

>  <MolWeight> (830)
627.63568

>  <Cat> (830)
S1393

>  <Name> (830)
Pirarubicin (NSC-333054)

>  <Synonyms> (830)
NSC-333054,THP

>  <Target> (830)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (830)
free base

>  <CAS> (830)
72496-41-4

>  <URL> (830)
http://selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (831)
831

>  <Formula> (831)
C14H25ClN6O5

>  <MolWeight> (831)
392.8385

>  <Cat> (831)
S4050

>  <Name> (831)
Valganciclovir HCl

>  <Synonyms> (831)
N/A

>  <Target> (831)
CMV

>  <Form> (831)
Hydrochloride

>  <CAS> (831)
175865-59-5

>  <URL> (831)
http://selleckchem.com/products/valganciclovir-hcl.html

$$$$
Guanabenz acetate.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (832)
832

>  <Formula> (832)
C10H12Cl2N4O2

>  <MolWeight> (832)
291.13388

>  <Cat> (832)
S4065

>  <Name> (832)
Guanabenz Acetate

>  <Synonyms> (832)
WY-8678 Acetate

>  <Target> (832)
Adrenergic Receptor

>  <Form> (832)
Acetate

>  <CAS> (832)
23256-50-0

>  <URL> (832)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
tinidazole.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (833)
833

>  <Formula> (833)
C8H13N3O4S

>  <MolWeight> (833)
247.27152

>  <Cat> (833)
S4068

>  <Name> (833)
Tinidazole

>  <Synonyms> (833)
CP12574

>  <Target> (833)
Parasite

>  <Form> (833)
free base

>  <CAS> (833)
19387-91-8

>  <URL> (833)
http://selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (834)
834

>  <Formula> (834)
C8H9N2NaO3S

>  <MolWeight> (834)
236.22343

>  <Cat> (834)
S4081

>  <Name> (834)
Sulfacetamide Sodium

>  <Synonyms> (834)
N/A

>  <Target> (834)
Anti-infection,Autophagy

>  <Form> (834)
Sodium Salt

>  <CAS> (834)
127-56-0

>  <URL> (834)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C23H28F2N6O4S

>  <MolWeight> (835)
522.5680264

>  <Cat> (835)
S4079

>  <Name> (835)
Ticagrelor

>  <Synonyms> (835)
AZD 6140, AR-C 126532XX

>  <Target> (835)
P2 Receptor

>  <Form> (835)
free base

>  <CAS> (835)
274693-27-5

>  <URL> (835)
http://selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
C12H11N7

>  <MolWeight> (836)
253.26264

>  <Cat> (836)
S4080

>  <Name> (836)
Triamterene

>  <Synonyms> (836)
SKF8542

>  <Target> (836)
Sodium Channel

>  <Form> (836)
free base

>  <CAS> (836)
396-01-0

>  <URL> (836)
http://selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/04022413422D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C10H26Cl2N2O2

>  <MolWeight> (837)
277.23164

>  <Cat> (837)
S4004

>  <Name> (837)
Ethambutol 2HCl

>  <Synonyms> (837)
CL40881

>  <Target> (837)
Bacterial

>  <Form> (837)
Dihydrochloride

>  <CAS> (837)
1070-11-7

>  <URL> (837)
http://selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C17H24BrNO3

>  <MolWeight> (838)
370.28136

>  <Cat> (838)
S4024

>  <Name> (838)
Homatropine Methylbromide

>  <Synonyms> (838)
N/A

>  <Target> (838)
AChR

>  <Form> (838)
quaternary-N bromide salt

>  <CAS> (838)
80-49-9

>  <URL> (838)
http://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (839)
839

>  <Formula> (839)
C16H22BrNO3

>  <MolWeight> (839)
356.25478

>  <Cat> (839)
S4025

>  <Name> (839)
Homatropine Bromide

>  <Synonyms> (839)
N/A

>  <Target> (839)
AChR

>  <Form> (839)
quaternary-N bromide salt

>  <CAS> (839)
51-56-9

>  <URL> (839)
http://selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
C21H29Cl3N2O2

>  <MolWeight> (840)
447.82616

>  <Cat> (840)
S4026

>  <Name> (840)
Hydroxyzine 2HCl

>  <Synonyms> (840)
N/A

>  <Target> (840)
Histamine Receptor

>  <Form> (840)
dihydrochloride

>  <CAS> (840)
2192-20-3

>  <URL> (840)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C26H30BrNO4S2

>  <MolWeight> (841)
564.5547

>  <Cat> (841)
S4031

>  <Name> (841)
Aclidinium Bromide

>  <Synonyms> (841)
LAS 34273, LAS-W 330

>  <Target> (841)
AChR

>  <Form> (841)
quaternary-N bromide salt

>  <CAS> (841)
320345-99-1

>  <URL> (841)
http://selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (842)
842

>  <Formula> (842)
C5H11Cl2N3

>  <MolWeight> (842)
184.06694

>  <Cat> (842)
S4118

>  <Name> (842)
Histamine 2HCl

>  <Synonyms> (842)
Ceplene

>  <Target> (842)
Histamine Receptor

>  <Form> (842)
Dihydrochloride

>  <CAS> (842)
56-92-8

>  <URL> (842)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C13H20N2O2

>  <MolWeight> (843)
236.3101

>  <Cat> (843)
S4131

>  <Name> (843)
Levodropropizine

>  <Synonyms> (843)
(S)-(-)-Dropropizine,DF-526

>  <Target> (843)
Histamine Receptor

>  <Form> (843)
free base

>  <CAS> (843)
99291-25-5

>  <URL> (843)
http://selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04022413422D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (844)
844

>  <Formula> (844)
C18H28FN3O8S

>  <MolWeight> (844)
465.4936232

>  <Cat> (844)
S4119

>  <Name> (844)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (844)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (844)
Topoisomerase

>  <Form> (844)
Mesylate

>  <CAS> (844)
149676-40-4

>  <URL> (844)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (845)
845

>  <Formula> (845)
C10H11NaO2

>  <MolWeight> (845)
186.18291

>  <Cat> (845)
S4125

>  <Name> (845)
Sodium Phenylbutyrate

>  <Synonyms> (845)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (845)
HDAC

>  <Form> (845)
Sodium Salt

>  <CAS> (845)
1716-12-7

>  <URL> (845)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (846)
846

>  <Formula> (846)
C18H16Cl3N3O3S

>  <MolWeight> (846)
460.76194

>  <Cat> (846)
S4120

>  <Name> (846)
Sulconazole Nitrate

>  <Synonyms> (846)
Exelderm,RS 44872

>  <Target> (846)
Fungal

>  <Form> (846)
Nitrate

>  <CAS> (846)
61318-91-0

>  <URL> (846)
http://selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/04022413422D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2854    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4054   10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2598    6.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3208    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1953    5.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6566    3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
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  4  8  1  0  0  0  0
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 38 43  1  0  0  0  0
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 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  6  0  0  0
 43 45  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C46H80N2O13

>  <MolWeight> (847)
869.133

>  <Cat> (847)
S4122

>  <Name> (847)
Tilmicosin

>  <Synonyms> (847)
EL 870,LY-177370

>  <Target> (847)
Antibiotics

>  <Form> (847)
free base

>  <CAS> (847)
108050-54-0

>  <URL> (847)
http://selleckchem.com/products/tilmicosin.html

$$$$
Timolol Maleate.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
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  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (848)
848

>  <Formula> (848)
C17H28N4O7S

>  <MolWeight> (848)
432.49182

>  <Cat> (848)
S4123

>  <Name> (848)
Timolol Maleate

>  <Synonyms> (848)
MK-950,(S)-Timolol Maleate

>  <Target> (848)
Adrenergic Receptor

>  <Form> (848)
Maleate

>  <CAS> (848)
26921-17-5

>  <URL> (848)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (849)
849

>  <Formula> (849)
C10H13ClN2

>  <MolWeight> (849)
196.67662

>  <Cat> (849)
S4124

>  <Name> (849)
Tolazoline HCl

>  <Synonyms> (849)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (849)
Adrenergic Receptor

>  <Form> (849)
Hydrochloride

>  <CAS> (849)
59-97-2

>  <URL> (849)
http://selleckchem.com/products/tolazoline-hcl.html

$$$$
Troxipide.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8268    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1839    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (850)
850

>  <Formula> (850)
C15H22N2O4

>  <MolWeight> (850)
294.34618

>  <Cat> (850)
S4128

>  <Name> (850)
Troxipide

>  <Synonyms> (850)
KU 54

>  <Target> (850)
Others

>  <Form> (850)
free base

>  <CAS> (850)
30751-05-4

>  <URL> (850)
http://selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6101    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8539    5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    4.8431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257    5.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014    5.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7285    2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6556    0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C16H25N3O7S

>  <MolWeight> (851)
403.4506

>  <Cat> (851)
S4148

>  <Name> (851)
Ampicillin Trihydrate

>  <Synonyms> (851)
NCI-C56086,D-(-)-¦Á-Aminobenzylpenicillin trihydrate

>  <Target> (851)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (851)
free base

>  <CAS> (851)
7177-48-2

>  <URL> (851)
http://selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/04022413422D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 24 26  1  0  0  0  0
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  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
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 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C38H76N2O14

>  <MolWeight> (852)
785.01504

>  <Cat> (852)
S4147

>  <Name> (852)
Azithromycin Dihydrate

>  <Synonyms> (852)
CP-62993 dihydrate

>  <Target> (852)
Anti-infection

>  <Form> (852)
free base

>  <CAS> (852)
117772-70-0

>  <URL> (852)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C18H24Cl2N2

>  <MolWeight> (853)
339.30256

>  <Cat> (853)
S4139

>  <Name> (853)
Cyclizine 2HCl

>  <Synonyms> (853)
N/A

>  <Target> (853)
Histamine Receptor

>  <Form> (853)
Hydrochloride

>  <CAS> (853)
5897-18-7

>  <URL> (853)
http://selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    6.0706    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C8H7N3O5

>  <MolWeight> (854)
225.15828

>  <Cat> (854)
S4141

>  <Name> (854)
Dinitolmide

>  <Synonyms> (854)
Zoalene

>  <Target> (854)
Parasite

>  <Form> (854)
free base

>  <CAS> (854)
148-01-6

>  <URL> (854)
http://selleckchem.com/products/dinitolmide-zoalene.html

$$$$
1-Hexadecanol.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C16H34O

>  <MolWeight> (855)
242.44056

>  <Cat> (855)
S4173

>  <Name> (855)
1-Hexadecanol

>  <Synonyms> (855)
N/A

>  <Target> (855)
Others

>  <Form> (855)
free base

>  <CAS> (855)
36653-82-4

>  <URL> (855)
http://selleckchem.com/products/1-hexadecanol.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C15H14NNaO4

>  <MolWeight> (856)
295.26573

>  <Cat> (856)
S4149

>  <Name> (856)
Amfenac Sodium Monohydrate

>  <Synonyms> (856)
N/A

>  <Target> (856)
COX

>  <Form> (856)
free base

>  <CAS> (856)
61618-27-7

>  <URL> (856)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C19H24ClN3O

>  <MolWeight> (857)
345.86636

>  <Cat> (857)
S4165

>  <Name> (857)
Benzydamine HCl

>  <Synonyms> (857)
AF864

>  <Target> (857)
Immunology & Inflammation related

>  <Form> (857)
Hydrochloride

>  <CAS> (857)
132-69-4

>  <URL> (857)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (858)
858

>  <Formula> (858)
C10H11NO3

>  <MolWeight> (858)
193.19924

>  <Cat> (858)
S4191

>  <Name> (858)
Betamipron

>  <Synonyms> (858)
CS-443,N-Benzoyl-¦Â-alanine

>  <Target> (858)
Anti-infection

>  <Form> (858)
free base

>  <CAS> (858)
3440-28-6

>  <URL> (858)
http://selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C15H12ClNO2

>  <MolWeight> (859)
273.71428

>  <Cat> (859)
S4136

>  <Name> (859)
Carprofen

>  <Synonyms> (859)
N/A

>  <Target> (859)
COX

>  <Form> (859)
free base

>  <CAS> (859)
53716-49-7

>  <URL> (859)
http://selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (860)
860

>  <Formula> (860)
C21H38ClN

>  <MolWeight> (860)
339.98612

>  <Cat> (860)
S4172

>  <Name> (860)
Cetylpyridinium Chloride

>  <Synonyms> (860)
CPC

>  <Target> (860)
Anti-infection

>  <Form> (860)
Chloride

>  <CAS> (860)
123-03-5

>  <URL> (860)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (861)
861

>  <Formula> (861)
C10H13ClN2O3S

>  <MolWeight> (861)
276.73982

>  <Cat> (861)
S4166

>  <Name> (861)
Chlorpropamide

>  <Synonyms> (861)
N/A

>  <Target> (861)
ATPase

>  <Form> (861)
free base

>  <CAS> (861)
94-20-2

>  <URL> (861)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C10H7Cl2NO

>  <MolWeight> (862)
228.07468

>  <Cat> (862)
S4192

>  <Name> (862)
Chlorquinaldol

>  <Synonyms> (862)
Chloquinan

>  <Target> (862)
Anti-infection

>  <Form> (862)
free base

>  <CAS> (862)
72-80-0

>  <URL> (862)
http://selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C7H4ClNO2

>  <MolWeight> (863)
169.56516

>  <Cat> (863)
S4155

>  <Name> (863)
Chlorzoxazone

>  <Synonyms> (863)
Chlorzoxazon,Paraflex

>  <Target> (863)
P450 (e.g. CYP17)

>  <Form> (863)
free base

>  <CAS> (863)
95-25-0

>  <URL> (863)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/04022413422D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C5H14ClNO

>  <MolWeight> (864)
139.62376

>  <Cat> (864)
S4171

>  <Name> (864)
Choline Chloride

>  <Synonyms> (864)
Hepacholine

>  <Target> (864)
AChR

>  <Form> (864)
Chloride

>  <CAS> (864)
67-48-1

>  <URL> (864)
http://selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C16H11NO2

>  <MolWeight> (865)
249.26404

>  <Cat> (865)
S4190

>  <Name> (865)
Cinchophen

>  <Synonyms> (865)
Cinconal

>  <Target> (865)
Others

>  <Form> (865)
free base

>  <CAS> (865)
132-60-5

>  <URL> (865)
http://selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (866)
866

>  <Formula> (866)
C15H17ClN2O2

>  <MolWeight> (866)
292.76068

>  <Cat> (866)
S4178

>  <Name> (866)
Climbazole

>  <Synonyms> (866)
BAY-e 6975

>  <Target> (866)
Fungal

>  <Form> (866)
free base

>  <CAS> (866)
38083-17-9

>  <URL> (866)
http://selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (867)
867

>  <Formula> (867)
C27H22Cl2N4

>  <MolWeight> (867)
473.39638

>  <Cat> (867)
S4107

>  <Name> (867)
Clofazimine

>  <Synonyms> (867)
NSC-141046

>  <Target> (867)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (867)
free base

>  <CAS> (867)
2030-63-9

>  <URL> (867)
http://selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (868)
868

>  <Formula> (868)
C11H17Cl2NO

>  <MolWeight> (868)
250.16478

>  <Cat> (868)
S4135

>  <Name> (868)
Clorprenaline HCl

>  <Synonyms> (868)
NSC 334693

>  <Target> (868)
Adrenergic Receptor

>  <Form> (868)
Hydrochloride

>  <CAS> (868)
6933-90-0

>  <URL> (868)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C9H6O2

>  <MolWeight> (869)
146.14274

>  <Cat> (869)
S4170

>  <Name> (869)
Coumarin

>  <Synonyms> (869)
N/A

>  <Target> (869)
Immunology & Inflammation related

>  <Form> (869)
free base

>  <CAS> (869)
91-64-5

>  <URL> (869)
http://selleckchem.com/products/coumarin.html

$$$$
Cyclandelate.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
>  <Mol_ID> (870)
870

>  <Formula> (870)
C17H24O3

>  <MolWeight> (870)
276.37066

>  <Cat> (870)
S4189

>  <Name> (870)
Cyclandelate

>  <Synonyms> (870)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (870)
Acyltransferase,Transferase

>  <Form> (870)
free base

>  <CAS> (870)
456-59-7

>  <URL> (870)
http://selleckchem.com/products/cyclandelate.html

$$$$
Cyromazine.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C6H10N6

>  <MolWeight> (871)
166.1838

>  <Cat> (871)
S4167

>  <Name> (871)
Cyromazine

>  <Synonyms> (871)
Cyromazin,CGA-72662

>  <Target> (871)
Parasite

>  <Form> (871)
free base

>  <CAS> (871)
66215-27-8

>  <URL> (871)
http://selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (872)
872

>  <Formula> (872)
C16H14F3N3O2S

>  <MolWeight> (872)
369.3614696

>  <Cat> (872)
S4099

>  <Name> (872)
Dexlansoprazole

>  <Synonyms> (872)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (872)
ATPase,Proton Pump

>  <Form> (872)
free base

>  <CAS> (872)
138530-94-6

>  <URL> (872)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (873)
873

>  <Formula> (873)
C11H14N4O4

>  <MolWeight> (873)
266.25326

>  <Cat> (873)
S4164

>  <Name> (873)
Doxofylline

>  <Synonyms> (873)
Doxophylline

>  <Target> (873)
PDE

>  <Form> (873)
free base

>  <CAS> (873)
69975-86-6

>  <URL> (873)
http://selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (874)
874

>  <Formula> (874)
C13H20N2O2

>  <MolWeight> (874)
236.3101

>  <Cat> (874)
S4138

>  <Name> (874)
Dropropizine

>  <Synonyms> (874)
UCB-1967,(¡À)- Dropropizine

>  <Target> (874)
Others

>  <Form> (874)
free base

>  <CAS> (874)
17692-31-8

>  <URL> (874)
http://selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (875)
875

>  <Formula> (875)
C10H17NO5S

>  <MolWeight> (875)
263.31068

>  <Cat> (875)
S4152

>  <Name> (875)
Ethamsylate

>  <Synonyms> (875)
Etamsylate

>  <Target> (875)
Prostaglandin Receptor

>  <Form> (875)
Diethylamine

>  <CAS> (875)
2624-44-4

>  <URL> (875)
http://selleckchem.com/products/ethamsylate.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    4.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4499    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    3.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5449    2.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5356    3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    3.1432    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (876)
876

>  <Formula> (876)
C21H24N5NaO8S2

>  <MolWeight> (876)
561.56373

>  <Cat> (876)
S4179

>  <Name> (876)
Mezlocillin Sodium

>  <Synonyms> (876)
N/A

>  <Target> (876)
Antibiotics,Bacterial

>  <Form> (876)
Sodium Salt

>  <CAS> (876)
42057-22-7

>  <URL> (876)
http://selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C12H9N3O5

>  <MolWeight> (877)
275.21696

>  <Cat> (877)
S4182

>  <Name> (877)
Nifuroxazide

>  <Synonyms> (877)
N/A

>  <Target> (877)
STAT

>  <Form> (877)
free base

>  <CAS> (877)
965-52-6

>  <URL> (877)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (878)
878

>  <Formula> (878)
C10H15N5O3

>  <MolWeight> (878)
253.2578

>  <Cat> (878)
S4184

>  <Name> (878)
Penciclovir

>  <Synonyms> (878)
BRL-39123, VSA 671,NSC-759624

>  <Target> (878)
Antiviral

>  <Form> (878)
free base

>  <CAS> (878)
39809-25-1

>  <URL> (878)
http://selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
C28H27ClF5NO

>  <MolWeight> (879)
523.965096

>  <Cat> (879)
S4151

>  <Name> (879)
Penfluridol

>  <Synonyms> (879)
TLP-607,R-16341

>  <Target> (879)
Dopamine Receptor

>  <Form> (879)
free base

>  <CAS> (879)
26864-56-2

>  <URL> (879)
http://selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (880)
880

>  <Formula> (880)
C13H11NO2

>  <MolWeight> (880)
213.23194

>  <Cat> (880)
S4187

>  <Name> (880)
Salicylanilide

>  <Synonyms> (880)
WR10019,2-Hydroxybenzanilide

>  <Target> (880)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (880)
free base

>  <CAS> (880)
87-17-2

>  <URL> (880)
http://selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C14H10O5

>  <MolWeight> (881)
258.2262

>  <Cat> (881)
S4188

>  <Name> (881)
Sasapyrine

>  <Synonyms> (881)
NSC-49171,Salsalate

>  <Target> (881)
Immunology & Inflammation related

>  <Form> (881)
free base

>  <CAS> (881)
552-94-3

>  <URL> (881)
http://selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C7H10N4O2S

>  <MolWeight> (882)
214.2449

>  <Cat> (882)
S4175

>  <Name> (882)
Sulfaguanidine

>  <Synonyms> (882)
N/A

>  <Target> (882)
Anti-infection

>  <Form> (882)
free base

>  <CAS> (882)
57-67-0

>  <URL> (882)
http://selleckchem.com/products/sulfaguanidine.html

$$$$
tiratricol.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C14H9I3O4

>  <MolWeight> (883)
621.93227

>  <Cat> (883)
S4185

>  <Name> (883)
Tiratricol

>  <Synonyms> (883)
triiodothyroacetic acid

>  <Target> (883)
THR

>  <Form> (883)
free base

>  <CAS> (883)
51-24-1

>  <URL> (883)
http://selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C14H9Cl3N2OS

>  <MolWeight> (884)
359.65806

>  <Cat> (884)
S4114

>  <Name> (884)
Triclabendazole

>  <Synonyms> (884)
CGA-89317,tcbz

>  <Target> (884)
Microtubule Associated

>  <Form> (884)
free base

>  <CAS> (884)
68786-66-3

>  <URL> (884)
http://selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C4H11NO3

>  <MolWeight> (885)
121.13504

>  <Cat> (885)
S4176

>  <Name> (885)
Trometamol

>  <Synonyms> (885)
Tromethamine

>  <Target> (885)
COX

>  <Form> (885)
free base

>  <CAS> (885)
77-86-1

>  <URL> (885)
http://selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (886)
886

>  <Formula> (886)
C4H4N2O2

>  <MolWeight> (886)
112.08676

>  <Cat> (886)
S4177

>  <Name> (886)
Uracil

>  <Synonyms> (886)
N/A

>  <Target> (886)
Others

>  <Form> (886)
free base

>  <CAS> (886)
66-22-8

>  <URL> (886)
http://selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
C15H27N3O9P2

>  <MolWeight> (887)
455.337102

>  <Cat> (887)
S4237

>  <Name> (887)
Primaquine Diphosphate

>  <Synonyms> (887)
N/A

>  <Target> (887)
Anti-infection

>  <Form> (887)
Diphosphate

>  <CAS> (887)
63-45-6

>  <URL> (887)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
Bemegride.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C8H13NO2

>  <MolWeight> (888)
155.19432

>  <Cat> (888)
S4197

>  <Name> (888)
Bemegride

>  <Synonyms> (888)
Bemegrid,3-Ethyl-3-methylglutarimide

>  <Target> (888)
GABA Receptor

>  <Form> (888)
free base

>  <CAS> (888)
64-65-3

>  <URL> (888)
http://selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C12H8O4

>  <MolWeight> (889)
216.18952

>  <Cat> (889)
S4239

>  <Name> (889)
Bergapten

>  <Synonyms> (889)
N/A

>  <Target> (889)
DNA/RNA Synthesis

>  <Form> (889)
free base

>  <CAS> (889)
484-20-8

>  <URL> (889)
http://selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (890)
890

>  <Formula> (890)
C9H5Br2NO

>  <MolWeight> (890)
302.9501

>  <Cat> (890)
S4195

>  <Name> (890)
Broxyquinoline

>  <Synonyms> (890)
Dibromohydroxyquinoline

>  <Target> (890)
Anti-infection

>  <Form> (890)
free base

>  <CAS> (890)
521-74-4

>  <URL> (890)
http://selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/04022413422D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (891)
891

>  <Formula> (891)
C37H38N2O6

>  <MolWeight> (891)
606.70742

>  <Cat> (891)
S4238

>  <Name> (891)
Cepharanthine

>  <Synonyms> (891)
NSC-623442

>  <Target> (891)
TNF-alpha

>  <Form> (891)
free base

>  <CAS> (891)
481-49-2

>  <URL> (891)
http://selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (892)
892

>  <Formula> (892)
C23H32O4

>  <MolWeight> (892)
372.49778

>  <Cat> (892)
S4243

>  <Name> (892)
Deoxycorticosterone acetate

>  <Synonyms> (892)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (892)
Adrenergic Receptor

>  <Form> (892)
free base

>  <CAS> (892)
56-47-3

>  <URL> (892)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/04022413422D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5324    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7448    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (893)
893

>  <Formula> (893)
C42H78N2O14

>  <MolWeight> (893)
835.07372

>  <Cat> (893)
S4213

>  <Name> (893)
Dirithromycin

>  <Synonyms> (893)
LY-237216, ASE 136,Dynabac

>  <Target> (893)
Antibiotics,Bacterial

>  <Form> (893)
free base

>  <CAS> (893)
62013-04-1

>  <URL> (893)
http://selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/04022413422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (894)
894

>  <Formula> (894)
C22H40BrNO

>  <MolWeight> (894)
414.4631

>  <Cat> (894)
S4186

>  <Name> (894)
Domiphen Bromide

>  <Synonyms> (894)
NSC-39415

>  <Target> (894)
Potassium Channel

>  <Form> (894)
free base

>  <CAS> (894)
538-71-6

>  <URL> (894)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (895)
895

>  <Formula> (895)
C21H28N2O5

>  <MolWeight> (895)
388.45742

>  <Cat> (895)
S4240

>  <Name> (895)
Doxylamine Succinate

>  <Synonyms> (895)
N/A

>  <Target> (895)
Histamine Receptor

>  <Form> (895)
Succinate

>  <CAS> (895)
562-10-7

>  <URL> (895)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (896)
896

>  <Formula> (896)
C18H23N3O5

>  <MolWeight> (896)
361.39232

>  <Cat> (896)
S4196

>  <Name> (896)
Ethacridine lactate monohydrate

>  <Synonyms> (896)
Acrinol monohydrat

>  <Target> (896)
Anti-infection

>  <Form> (896)
Lactate

>  <CAS> (896)
6402-23-9

>  <URL> (896)
http://selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (897)
897

>  <Formula> (897)
C12H14Cl2FNO4S

>  <MolWeight> (897)
358.2132632

>  <Cat> (897)
S4201

>  <Name> (897)
Florfenicol

>  <Synonyms> (897)
SCH-25298,(-)-Florfenicol

>  <Target> (897)
Bacterial

>  <Form> (897)
free base

>  <CAS> (897)
73231-34-2

>  <URL> (897)
http://selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C13H17ClN4O6

>  <MolWeight> (898)
360.75028

>  <Cat> (898)
S4203

>  <Name> (898)
Furaltadone HCl

>  <Synonyms> (898)
Altafur hydrochloride

>  <Target> (898)
Bacterial

>  <Form> (898)
Hydrochloride

>  <CAS> (898)
3759-92-0

>  <URL> (898)
http://selleckchem.com/products/furaltadone-hcl.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C26H30ClN3O6

>  <MolWeight> (899)
515.9859

>  <Cat> (899)
S4181

>  <Name> (899)
Nicardipine HCl

>  <Synonyms> (899)
RS-69216,YC-93

>  <Target> (899)
ADC Cytotoxin,Calcium Channel

>  <Form> (899)
Hydrochloride

>  <CAS> (899)
54527-84-3

>  <URL> (899)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (900)
900

>  <Formula> (900)
C11H12ClN5

>  <MolWeight> (900)
249.69948

>  <Cat> (900)
S4235

>  <Name> (900)
Phenazopyridine HCl

>  <Synonyms> (900)
N/A

>  <Target> (900)
Sodium Channel

>  <Form> (900)
Hydrochloride

>  <CAS> (900)
136-40-3

>  <URL> (900)
http://selleckchem.com/products/phenazopyridine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C10H13ClN2O

>  <MolWeight> (901)
212.67602

>  <Cat> (901)
S4244

>  <Name> (901)
Serotonin HCl

>  <Synonyms> (901)
5-HT HCl

>  <Target> (901)
5-HT Receptor

>  <Form> (901)
Hydrochloride

>  <CAS> (901)
153-98-0

>  <URL> (901)
http://selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C12H19Cl3O8

>  <MolWeight> (902)
397.63346

>  <Cat> (902)
S4214

>  <Name> (902)
Sucralose

>  <Synonyms> (902)
E955,Trichloro Sucrose

>  <Target> (902)
Others

>  <Form> (902)
free base

>  <CAS> (902)
56038-13-2

>  <URL> (902)
http://selleckchem.com/products/sucralose.html

$$$$
Valnemulin HCl.cdx
csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C31H53ClN2O5S

>  <MolWeight> (903)
601.28092

>  <Cat> (903)
S4216

>  <Name> (903)
Valnemulin HCl

>  <Synonyms> (903)
N/A

>  <Target> (903)
Bacterial

>  <Form> (903)
Hydrochloride

>  <CAS> (903)
133868-46-9

>  <URL> (903)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/04022413422D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C19H42BrN

>  <MolWeight> (904)
364.44748

>  <Cat> (904)
S4242

>  <Name> (904)
Cetrimonium Bromide (CTAB)

>  <Synonyms> (904)
N/A

>  <Target> (904)
Anti-infection

>  <Form> (904)
free base

>  <CAS> (904)
57-09-0

>  <URL> (904)
http://selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C27H34F2O7

>  <MolWeight> (905)
508.5514664

>  <Cat> (905)
S4095

>  <Name> (905)
Difluprednate

>  <Synonyms> (905)
CM 9155

>  <Target> (905)
Others

>  <Form> (905)
free base

>  <CAS> (905)
23674-86-4

>  <URL> (905)
http://selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (906)
906

>  <Formula> (906)
C22H29N9O6

>  <MolWeight> (906)
515.52236

>  <Cat> (906)
S4104

>  <Name> (906)
Diminazene Aceturate

>  <Synonyms> (906)
Diminazene diaceturate

>  <Target> (906)
ACE,Parasite

>  <Form> (906)
Aceturate

>  <CAS> (906)
908-54-3

>  <URL> (906)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Droperidol.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (907)
907

>  <Formula> (907)
C22H22FN3O2

>  <MolWeight> (907)
379.4273832

>  <Cat> (907)
S4096

>  <Name> (907)
Droperidol

>  <Synonyms> (907)
NSC 169874,Dehydrobenzperidol

>  <Target> (907)
Dopamine Receptor

>  <Form> (907)
free base

>  <CAS> (907)
548-73-2

>  <URL> (907)
http://selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/04022413422D

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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (908)
908

>  <Formula> (908)
C24H28N2O7S2

>  <MolWeight> (908)
520.61832

>  <Cat> (908)
S4102

>  <Name> (908)
Eprosartan Mesylate

>  <Synonyms> (908)
SKF-108566J

>  <Target> (908)
Angiotensin Receptor

>  <Form> (908)
Mesylate

>  <CAS> (908)
144143-96-4

>  <URL> (908)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (909)
909

>  <Formula> (909)
C16H26ClNO4

>  <MolWeight> (909)
331.83494

>  <Cat> (909)
S4100

>  <Name> (909)
Esmolol HCl

>  <Synonyms> (909)
ASL8052

>  <Target> (909)
Adrenergic Receptor

>  <Form> (909)
Hydrochloride

>  <CAS> (909)
81161-17-3

>  <URL> (909)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    4.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (910)
910

>  <Formula> (910)
C15H21ClN2O2

>  <MolWeight> (910)
296.79244

>  <Cat> (910)
S4090

>  <Name> (910)
Fenspiride HCl

>  <Synonyms> (910)
Decaspiride

>  <Target> (910)
PDE

>  <Form> (910)
Hydrochloride

>  <CAS> (910)
5053-08-7

>  <URL> (910)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (911)
911

>  <Formula> (911)
C22H28F2O5

>  <MolWeight> (911)
410.4515264

>  <Cat> (911)
S4088

>  <Name> (911)
Flumethasone

>  <Synonyms> (911)
RS-2177, NSC-54702,Flumetasone

>  <Target> (911)
Glucocorticoid Receptor

>  <Form> (911)
free base

>  <CAS> (911)
2135-17-3

>  <URL> (911)
http://selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C24H32ClFO5

>  <MolWeight> (912)
454.9592832

>  <Cat> (912)
S4098

>  <Name> (912)
Halcinonide

>  <Synonyms> (912)
SQ-18566

>  <Target> (912)
Immunology & Inflammation related

>  <Form> (912)
free base

>  <CAS> (912)
3093-35-4

>  <URL> (912)
http://selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C25H31ClF2O5

>  <MolWeight> (913)
484.9604464

>  <Cat> (913)
S4089

>  <Name> (913)
Halobetasol Propionate

>  <Synonyms> (913)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (913)
Phospholipase (e.g. PLA)

>  <Form> (913)
free base

>  <CAS> (913)
66852-54-8

>  <URL> (913)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/04022413422D

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 33 35  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
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 43 44  2  0  0  0  0
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 49 50  1  0  0  0  0
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 49 52  2  0  0  0  0
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 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (914)
914

>  <Formula> (914)
C46H60N2O10

>  <MolWeight> (914)
800.976

>  <Cat> (914)
S4091

>  <Name> (914)
Ifenprodil Tartrate

>  <Synonyms> (914)
N/A

>  <Target> (914)
NMDAR

>  <Form> (914)
Tartrate

>  <CAS> (914)
23210-58-4

>  <URL> (914)
http://selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C18H30ClNO3

>  <MolWeight> (915)
343.8887

>  <Cat> (915)
S4085

>  <Name> (915)
Levobetaxolol HCl

>  <Synonyms> (915)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (915)
Adrenergic Receptor

>  <Form> (915)
Hydrochloride

>  <CAS> (915)
116209-55-3

>  <URL> (915)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04022413422D

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   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
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 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C27H32Cl2F2N2O3

>  <MolWeight> (916)
541.4573864

>  <Cat> (916)
S4084

>  <Name> (916)
Lomerizine 2HCl

>  <Synonyms> (916)
KB-2796

>  <Target> (916)
Calcium Channel

>  <Form> (916)
Dihydrochloride

>  <CAS> (916)
101477-54-7

>  <URL> (916)
http://selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C22H24ClN3O5

>  <MolWeight> (917)
445.89606

>  <Cat> (917)
S4086

>  <Name> (917)
Loxapine Succinate

>  <Synonyms> (917)
NSC 759578

>  <Target> (917)
5-HT Receptor,Dopamine Receptor

>  <Form> (917)
Succinate

>  <CAS> (917)
27833-64-3

>  <URL> (917)
http://selleckchem.com/products/loxapine-succinate.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    2.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (918)
918

>  <Formula> (918)
C17H28ClNO3

>  <MolWeight> (918)
329.86212

>  <Cat> (918)
S4092

>  <Name> (918)
Pramoxine HCl

>  <Synonyms> (918)
Pramocaine hydrochloride

>  <Target> (918)
Others

>  <Form> (918)
Hydrochloride

>  <CAS> (918)
637-58-1

>  <URL> (918)
http://selleckchem.com/products/pramoxine-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (919)
919

>  <Formula> (919)
C22H32O2

>  <MolWeight> (919)
328.48828

>  <Cat> (919)
S4083

>  <Name> (919)
Vitamin A Acetate

>  <Synonyms> (919)
Retinyl (Retinol) Acetate

>  <Target> (919)
Vitamin

>  <Form> (919)
free base

>  <CAS> (919)
127-47-9

>  <URL> (919)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (920)
920

>  <Formula> (920)
C10H21NO7

>  <MolWeight> (920)
267.27624

>  <Cat> (920)
S4101

>  <Name> (920)
Voglibose

>  <Synonyms> (920)
AO 128

>  <Target> (920)
Carbohydrate Metabolism

>  <Form> (920)
free base

>  <CAS> (920)
83480-29-9

>  <URL> (920)
http://selleckchem.com/products/voglibose.html

$$$$
Azaperone.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (921)
921

>  <Formula> (921)
C19H22FN3O

>  <MolWeight> (921)
327.3958832

>  <Cat> (921)
S4219

>  <Name> (921)
Azaperone

>  <Synonyms> (921)
NSC 170976

>  <Target> (921)
Dopamine Receptor

>  <Form> (921)
free base

>  <CAS> (921)
1649-18-9

>  <URL> (921)
http://selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (922)
922

>  <Formula> (922)
C17H12Br2O3

>  <MolWeight> (922)
424.08338

>  <Cat> (922)
S4221

>  <Name> (922)
Benzbromarone

>  <Synonyms> (922)
Desuric

>  <Target> (922)
P450 (e.g. CYP17)

>  <Form> (922)
free base

>  <CAS> (922)
3562-84-3

>  <URL> (922)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (923)
923

>  <Formula> (923)
C27H42ClNO2

>  <MolWeight> (923)
448.08088

>  <Cat> (923)
S4162

>  <Name> (923)
Benzethonium Chloride

>  <Synonyms> (923)
N/A

>  <Target> (923)
AChR

>  <Form> (923)
Chloride

>  <CAS> (923)
121-54-0

>  <URL> (923)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (924)
924

>  <Formula> (924)
C9H11NO2

>  <MolWeight> (924)
165.18914

>  <Cat> (924)
S4210

>  <Name> (924)
Benzocaine

>  <Synonyms> (924)
ethyl 4-aminobenzoate

>  <Target> (924)
Sodium Channel

>  <Form> (924)
Free Base

>  <CAS> (924)
94-09-7

>  <URL> (924)
http://selleckchem.com/products/benzocaine.html

$$$$
Benzoic acid .cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C7H6O2

>  <MolWeight> (925)
122.12134

>  <Cat> (925)
S4161

>  <Name> (925)
Benzoic Acid

>  <Synonyms> (925)
FEMA 2131

>  <Target> (925)
Others

>  <Form> (925)
free base

>  <CAS> (925)
65-85-0

>  <URL> (925)
http://selleckchem.com/products/benzoic-acid.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C16H17N2NaO4S

>  <MolWeight> (926)
356.37195

>  <Cat> (926)
S4160

>  <Name> (926)
Penicillin G Sodium

>  <Synonyms> (926)
Benzylpenicillin Sodium

>  <Target> (926)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (926)
Sodium Salt

>  <CAS> (926)
69-57-8

>  <URL> (926)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C19H20ClNO4

>  <MolWeight> (927)
361.8194

>  <Cat> (927)
S4159

>  <Name> (927)
Bezafibrate

>  <Synonyms> (927)
BM 15075

>  <Target> (927)
PPAR

>  <Form> (927)
free base

>  <CAS> (927)
41859-67-0

>  <URL> (927)
http://selleckchem.com/products/bezafibrate.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C21H26O3

>  <MolWeight> (928)
326.42934

>  <Cat> (928)
S4971

>  <Name> (928)
Buparvaquone

>  <Synonyms> (928)
Butalex

>  <Target> (928)
Anti-infection

>  <Form> (928)
free base

>  <CAS> (928)
88426-33-9

>  <URL> (928)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (929)
929

>  <Formula> (929)
C10H6O4

>  <MolWeight> (929)
190.15224

>  <Cat> (929)
S4208

>  <Name> (929)
Chromocarb

>  <Synonyms> (929)
Atremon

>  <Target> (929)
Others

>  <Form> (929)
free base

>  <CAS> (929)
4940-39-0

>  <URL> (929)
http://selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C10H11ClO3

>  <MolWeight> (930)
214.64554

>  <Cat> (930)
S4207

>  <Name> (930)
Clofibric Acid

>  <Synonyms> (930)
Chlorofibrinic acid

>  <Target> (930)
PPAR

>  <Form> (930)
free base

>  <CAS> (930)
882-09-7

>  <URL> (930)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04022413422D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (931)
931

>  <Formula> (931)
C2H8ClNS

>  <MolWeight> (931)
113.60962

>  <Cat> (931)
S4206

>  <Name> (931)
Cysteamine HCl

>  <Synonyms> (931)
Mercaptamine

>  <Target> (931)
Antioxidant

>  <Form> (931)
Hydrochloride

>  <CAS> (931)
156-57-0

>  <URL> (931)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (932)
932

>  <Formula> (932)
C4H10O4

>  <MolWeight> (932)
122.1198

>  <Cat> (932)
S4224

>  <Name> (932)
Erythritol

>  <Synonyms> (932)
meso-Erythritol

>  <Target> (932)
Others

>  <Form> (932)
free base

>  <CAS> (932)
149-32-6

>  <URL> (932)
http://selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/04022413422D

 74 77  0  0  0  0  0  0  0  0999 V2000
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   16.9489   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7364    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9489    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1613    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 50 21  1  6  0  0  0
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 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 66 73  1  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (933)
933

>  <Formula> (933)
C52H74Cl2O18

>  <MolWeight> (933)
1058.03916

>  <Cat> (933)
S4227

>  <Name> (933)
Fidaxomicin

>  <Synonyms> (933)
OPT-80, PAR-101,Dificid

>  <Target> (933)
DNA/RNA Synthesis

>  <Form> (933)
free base

>  <CAS> (933)
873857-62-6

>  <URL> (933)
http://selleckchem.com/products/fidaxomicin.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 15 18  1  6  0  0  0
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 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (934)
934

>  <Formula> (934)
C24H31FO5

>  <MolWeight> (934)
418.4983432

>  <Cat> (934)
S4228

>  <Name> (934)
Fluorometholone Acetate

>  <Synonyms> (934)
NSC 47438,Oxylone acetate

>  <Target> (934)
Glucocorticoid Receptor

>  <Form> (934)
free base

>  <CAS> (934)
3801-06-7

>  <URL> (934)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Isosorbide.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4602    2.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146    1.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6146    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (935)
935

>  <Formula> (935)
C6H10O4

>  <MolWeight> (935)
146.1412

>  <Cat> (935)
S4204

>  <Name> (935)
Isosorbide

>  <Synonyms> (935)
D-Isosorbide,Dianhydro-D-glucitol

>  <Target> (935)
Others

>  <Form> (935)
free base

>  <CAS> (935)
652-67-5

>  <URL> (935)
http://selleckchem.com/products/isosorbide.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (936)
936

>  <Formula> (936)
C15H11I3NNaO4

>  <MolWeight> (936)
672.95532

>  <Cat> (936)
S4217

>  <Name> (936)
Liothyronine Sodium

>  <Synonyms> (936)
Cytomel

>  <Target> (936)
THR

>  <Form> (936)
sodium

>  <CAS> (936)
55-06-1

>  <URL> (936)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (937)
937

>  <Formula> (937)
C23H34O5

>  <MolWeight> (937)
390.51306

>  <Cat> (937)
S4223

>  <Name> (937)
Mevastatin

>  <Synonyms> (937)
ML-236B,Compactin

>  <Target> (937)
HMG-CoA Reductase

>  <Form> (937)
free base

>  <CAS> (937)
73573-88-3

>  <URL> (937)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (938)
938

>  <Formula> (938)
C11H18ClNO

>  <MolWeight> (938)
215.71972

>  <Cat> (938)
S4225

>  <Name> (938)
Mexiletine HCl

>  <Synonyms> (938)
KO1173,Mexitil

>  <Target> (938)
Sodium Channel

>  <Form> (938)
Hydrochloride

>  <CAS> (938)
5370-01-4

>  <URL> (938)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/04022413422D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (939)
939

>  <Formula> (939)
C35H35ClNNaO3S

>  <MolWeight> (939)
608.16507

>  <Cat> (939)
S4211

>  <Name> (939)
Montelukast Sodium

>  <Synonyms> (939)
MK-0476,Singulair

>  <Target> (939)
Autophagy,LTR

>  <Form> (939)
Sodium Salt

>  <CAS> (939)
151767-02-1

>  <URL> (939)
http://selleckchem.com/products/montelukast-sodium.html

$$$$
Oxaprozin.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (940)
940

>  <Formula> (940)
C18H15NO3

>  <MolWeight> (940)
293.3166

>  <Cat> (940)
S4230

>  <Name> (940)
Oxaprozin

>  <Synonyms> (940)
WY-21743,nsc 310839

>  <Target> (940)
COX

>  <Form> (940)
free base

>  <CAS> (940)
21256-18-8

>  <URL> (940)
http://selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (941)
941

>  <Formula> (941)
C17H29ClN2O3

>  <MolWeight> (941)
344.87676

>  <Cat> (941)
S4229

>  <Name> (941)
Oxybuprocaine HCl

>  <Synonyms> (941)
oxybuprocaine hydrochloride

>  <Target> (941)
Sodium Channel

>  <Form> (941)
Hydrochloride

>  <CAS> (941)
5987-82-6

>  <URL> (941)
http://selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (942)
942

>  <Formula> (942)
C20H24N2O4

>  <MolWeight> (942)
356.41556

>  <Cat> (942)
S4045

>  <Name> (942)
Pheniramine Maleate

>  <Synonyms> (942)
N/A

>  <Target> (942)
Histamine Receptor

>  <Form> (942)
Maleate

>  <CAS> (942)
132-20-7

>  <URL> (942)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (943)
943

>  <Formula> (943)
C11H17ClN2O2

>  <MolWeight> (943)
244.71788

>  <Cat> (943)
S4231

>  <Name> (943)
Pilocarpine HCl

>  <Synonyms> (943)
NSC 5746 HCl

>  <Target> (943)
AChR

>  <Form> (943)
Hydrochloride

>  <CAS> (943)
54-71-7

>  <URL> (943)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (944)
944

>  <Formula> (944)
C23H26N5NaO7S

>  <MolWeight> (944)
539.53661

>  <Cat> (944)
S4222

>  <Name> (944)
Piperacillin Sodium

>  <Synonyms> (944)
CL227193,Pipracil

>  <Target> (944)
Antibiotics

>  <Form> (944)
Sodium Salt

>  <CAS> (944)
59703-84-3

>  <URL> (944)
http://selleckchem.com/products/piperacillin-sodium.html

$$$$
Tolperisone HCl.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (945)
945

>  <Formula> (945)
C16H24ClNO

>  <MolWeight> (945)
281.82086

>  <Cat> (945)
S4200

>  <Name> (945)
Tolperisone HCl

>  <Synonyms> (945)
N/A

>  <Target> (945)
Sodium Channel

>  <Form> (945)
Hydrochloride

>  <CAS> (945)
3644-61-9

>  <URL> (945)
http://selleckchem.com/products/tolperisone-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (946)
946

>  <Formula> (946)
C22H32ClN3O7

>  <MolWeight> (946)
485.95838

>  <Cat> (946)
S4247

>  <Name> (946)
Prucalopride Succinate

>  <Synonyms> (946)
R-108512

>  <Target> (946)
5-HT Receptor

>  <Form> (946)
Succinat

>  <CAS> (946)
179474-85-2

>  <URL> (946)
http://selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (947)
947

>  <Formula> (947)
C15H11BrNNaO3

>  <MolWeight> (947)
356.14651

>  <Cat> (947)
S4248

>  <Name> (947)
Bromfenac Sodium

>  <Synonyms> (947)
AHR 10282R,Bromsite,Bromday,Prolensa,Xibrom

>  <Target> (947)
COX

>  <Form> (947)
Sodium Salt

>  <CAS> (947)
91714-93-1

>  <URL> (947)
http://selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (948)
948

>  <Formula> (948)
C9H10O4

>  <MolWeight> (948)
182.1733

>  <Cat> (948)
S4249

>  <Name> (948)
Flopropione

>  <Synonyms> (948)
N/A

>  <Target> (948)
5-HT Receptor

>  <Form> (948)
free base

>  <CAS> (948)
2295-58-1

>  <URL> (948)
http://selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (949)
949

>  <Formula> (949)
C9H12ClNR

>  <MolWeight> (949)
169.65128

>  <Cat> (949)
S4246

>  <Name> (949)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (949)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (949)
MAO

>  <Form> (949)
Hydrochloride

>  <CAS> (949)
1986-47-6

>  <URL> (949)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (950)
950

>  <Formula> (950)
C11H12N4O3S

>  <MolWeight> (950)
280.30298

>  <Cat> (950)
S4250

>  <Name> (950)
Sulfamethoxypyridazine

>  <Synonyms> (950)
CL 13494

>  <Target> (950)
Anti-infection

>  <Form> (950)
free base

>  <CAS> (950)
80-35-3

>  <URL> (950)
http://selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (951)
951

>  <Formula> (951)
C16H16ClN3

>  <MolWeight> (951)
285.77134

>  <Cat> (951)
S4253

>  <Name> (951)
Epinastine HCl

>  <Synonyms> (951)
WAL-801CL HCl

>  <Target> (951)
Histamine Receptor

>  <Form> (951)
Hydrochloride

>  <CAS> (951)
108929-04-0

>  <URL> (951)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (952)
952

>  <Formula> (952)
C21H27Cl2N3

>  <MolWeight> (952)
392.36518

>  <Cat> (952)
S1245

>  <Name> (952)
Latrepirdine 2HCl

>  <Synonyms> (952)
N/A

>  <Target> (952)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (952)
Dihydrochloride

>  <CAS> (952)
97657-92-6

>  <URL> (952)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/04022413422D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (953)
953

>  <Formula> (953)
C32H38N2O5

>  <MolWeight> (953)
530.65452

>  <Cat> (953)
S2167

>  <Name> (953)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (953)
WAY-140424,TSE-424 acetate

>  <Target> (953)
Estrogen/progestogen Receptor

>  <Form> (953)
Acetate

>  <CAS> (953)
198481-33-3

>  <URL> (953)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13  2  1  0  0  0  0
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 10 25  2  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C21H20O9

>  <MolWeight> (954)
416.3781

>  <Cat> (954)
S2289

>  <Name> (954)
Daidzin

>  <Synonyms> (954)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (954)
Dehydrogenase

>  <Form> (954)
Free Base

>  <CAS> (954)
552-66-9

>  <URL> (954)
http://selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C19H9Cl2F2N3OS

>  <MolWeight> (955)
436.2620664

>  <Cat> (955)
S1458

>  <Name> (955)
Neflamapimod (VX-745)

>  <Synonyms> (955)
N/A

>  <Target> (955)
p38 MAPK

>  <Form> (955)
free base

>  <CAS> (955)
209410-46-8

>  <URL> (955)
http://selleckchem.com/products/VX-745.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (956)
956

>  <Formula> (956)
C23H32Cl3N3O

>  <MolWeight> (956)
472.87868

>  <Cat> (956)
S4255

>  <Name> (956)
Quinacrine 2HCl

>  <Synonyms> (956)
Quinacrine dihydrochloride

>  <Target> (956)
Phospholipase (e.g. PLA)

>  <Form> (956)
Dihydrochloride

>  <CAS> (956)
69-05-6

>  <URL> (956)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6732    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3808    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    4.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1794    7.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7869    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7769    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1292    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1191    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8438    4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C28H41N3O3

>  <MolWeight> (957)
467.64344

>  <Cat> (957)
S4343

>  <Name> (957)
Oxethazaine

>  <Synonyms> (957)
Oxethacaine

>  <Target> (957)
Others

>  <Form> (957)
free base

>  <CAS> (957)
126-27-2

>  <URL> (957)
http://selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C15H13FO2

>  <MolWeight> (958)
244.2609232

>  <Cat> (958)
S1679

>  <Name> (958)
Flurbiprofen

>  <Synonyms> (958)
N/A

>  <Target> (958)
Immunology & Inflammation related

>  <Form> (958)
free base

>  <CAS> (958)
5104-49-4

>  <URL> (958)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2165    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6455    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    6.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8577    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0150    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2274    3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C20H23ClN2O4

>  <MolWeight> (959)
390.86062

>  <Cat> (959)
S1816

>  <Name> (959)
Chlorpheniramine Maleate

>  <Synonyms> (959)
NCI-C55265

>  <Target> (959)
Histamine Receptor

>  <Form> (959)
Maleate

>  <CAS> (959)
113-92-8

>  <URL> (959)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C8H10FN3O3S

>  <MolWeight> (960)
247.2467032

>  <Cat> (960)
S1704

>  <Name> (960)
Emtricitabine (BW 1592)

>  <Synonyms> (960)
FTC, BW1592

>  <Target> (960)
HBV,HIV,Reverse Transcriptase

>  <Form> (960)
free base

>  <CAS> (960)
143491-57-0

>  <URL> (960)
http://selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C9H11IN2O5

>  <MolWeight> (961)
354.09851

>  <Cat> (961)
S1883

>  <Name> (961)
Idoxuridine

>  <Synonyms> (961)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (961)
Antiviral

>  <Form> (961)
free base

>  <CAS> (961)
54-42-2

>  <URL> (961)
http://selleckchem.com/products/idoxuridine.html

$$$$
Lubiprostone.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2945    2.4680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4687    3.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    2.9469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    3.8468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    5.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (962)
962

>  <Formula> (962)
C20H32F2O5

>  <MolWeight> (962)
390.4618864

>  <Cat> (962)
S1675

>  <Name> (962)
Lubiprostone

>  <Synonyms> (962)
RU 0211,SPI-0211

>  <Target> (962)
Chloride Channel

>  <Form> (962)
Free Base

>  <CAS> (962)
136790-76-6

>  <URL> (962)
http://selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Mitotane.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (963)
963

>  <Formula> (963)
C14H10Cl4

>  <MolWeight> (963)
320.0412

>  <Cat> (963)
S1732

>  <Name> (963)
Mitotane

>  <Synonyms> (963)
NCI-C04933

>  <Target> (963)
Others

>  <Form> (963)
free base

>  <CAS> (963)
53-19-0

>  <URL> (963)
http://selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Nisoldipine.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (964)
964

>  <Formula> (964)
C20H24N2O6

>  <MolWeight> (964)
388.41436

>  <Cat> (964)
S1748

>  <Name> (964)
Nisoldipine

>  <Synonyms> (964)
BAY K 5552

>  <Target> (964)
Calcium Channel

>  <Form> (964)
free base

>  <CAS> (964)
63675-72-9

>  <URL> (964)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C21H28O5

>  <MolWeight> (965)
360.44402

>  <Cat> (965)
S1737

>  <Name> (965)
Prednisolone (NSC-9900)

>  <Synonyms> (965)
NSC-9900

>  <Target> (965)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (965)
Free Base

>  <CAS> (965)
50-24-8

>  <URL> (965)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/04022413422D

 61 66  0  0  0  0  0  0  0  0999 V2000
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 23 46  2  0  0  0  0
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  6 49  1  1  0  0  0
  3 50  1  1  0  0  0
  8 51  1  6  0  0  0
  4 52  1  6  0  0  0
 12 53  1  0  0  0  0
  2 54  1  6  0  0  0
  1 55  1  6  0  0  0
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M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C46H62N4O11

>  <MolWeight> (966)
847.00468

>  <Cat> (966)
S1741

>  <Name> (966)
Rifabutin (LM427)

>  <Synonyms> (966)
LM427, Ansamycin

>  <Target> (966)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (966)
free base

>  <CAS> (966)
72559-06-9

>  <URL> (966)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/04022413422D

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 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C43H58N4O12

>  <MolWeight> (967)
822.94022

>  <Cat> (967)
S1764

>  <Name> (967)
Rifampin (NSC-113926)

>  <Synonyms> (967)
Rimactane, Rifampicin,NSC-113926

>  <Target> (967)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (967)
free base

>  <CAS> (967)
13292-46-1

>  <URL> (967)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04022413422D

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 49 45  1  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (968)
968

>  <Formula> (968)
C47H64N4O12

>  <MolWeight> (968)
877.03066

>  <Cat> (968)
S1760

>  <Name> (968)
Rifapentine

>  <Synonyms> (968)
MDL473

>  <Target> (968)
DNA/RNA Synthesis

>  <Form> (968)
free base

>  <CAS> (968)
61379-65-5

>  <URL> (968)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (969)
969

>  <Formula> (969)
C24H32O4S

>  <MolWeight> (969)
416.57348

>  <Cat> (969)
S4054

>  <Name> (969)
Spironolactone

>  <Synonyms> (969)
N/A

>  <Target> (969)
Androgen Receptor

>  <Form> (969)
free base

>  <CAS> (969)
52-01-7

>  <URL> (969)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (970)
970

>  <Formula> (970)
C15H12O7

>  <MolWeight> (970)
304.25158

>  <Cat> (970)
S2366

>  <Name> (970)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (970)
N/A

>  <Target> (970)
VEGFR

>  <Form> (970)
free base

>  <CAS> (970)
480-18-2

>  <URL> (970)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3062    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (971)
971

>  <Formula> (971)
C21H25N

>  <MolWeight> (971)
291.4299

>  <Cat> (971)
S1725

>  <Name> (971)
Terbinafine

>  <Synonyms> (971)
SF 86-327,TDT 067

>  <Target> (971)
Fungal

>  <Form> (971)
Free Base

>  <CAS> (971)
91161-71-6

>  <URL> (971)
http://selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (972)
972

>  <Formula> (972)
C16H22ClN5O2

>  <MolWeight> (972)
351.83118

>  <Cat> (972)
S4257

>  <Name> (972)
Alizapride HCl

>  <Synonyms> (972)
Alizapride hydrochloride

>  <Target> (972)
Dopamine Receptor

>  <Form> (972)
hydrochloride

>  <CAS> (972)
59338-87-3

>  <URL> (972)
http://selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 22  1  6  0  0  0
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 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C15H16BrN5O6

>  <MolWeight> (973)
442.22144

>  <Cat> (973)
S4266

>  <Name> (973)
Brimonidine Tartrate

>  <Synonyms> (973)
UK 1434 Tartrate

>  <Target> (973)
Adrenergic Receptor

>  <Form> (973)
Tartrate

>  <CAS> (973)
70359-46-5

>  <URL> (973)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C21H32ClN5O2

>  <MolWeight> (974)
421.96408

>  <Cat> (974)
S4256

>  <Name> (974)
Buspirone HCl

>  <Synonyms> (974)
Buspirone hydrochloride

>  <Target> (974)
5-HT Receptor

>  <Form> (974)
Hydrochloride

>  <CAS> (974)
33386-08-2

>  <URL> (974)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (975)
975

>  <Formula> (975)
C19H12O8

>  <MolWeight> (975)
368.29378

>  <Cat> (975)
S4267

>  <Name> (975)
Diacerein

>  <Synonyms> (975)
N/A

>  <Target> (975)
Interleukins

>  <Form> (975)
free base

>  <CAS> (975)
13739-02-1

>  <URL> (975)
http://selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 23  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (976)
976

>  <Formula> (976)
C25H32F3N3O4

>  <MolWeight> (976)
495.5344896

>  <Cat> (976)
S1613

>  <Name> (976)
Silodosin

>  <Synonyms> (976)
KAD 3213, KMD 3213

>  <Target> (976)
Adrenergic Receptor

>  <Form> (976)
free base

>  <CAS> (976)
160970-54-7

>  <URL> (976)
http://selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C22H29FN3O9P

>  <MolWeight> (977)
529.4525242

>  <Cat> (977)
S2794

>  <Name> (977)
Sofosbuvir (GS-7977)

>  <Synonyms> (977)
PSI-7977

>  <Target> (977)
DNA/RNA Synthesis,HCV Protease

>  <Form> (977)
free base

>  <CAS> (977)
1190307-88-0

>  <URL> (977)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (978)
978

>  <Formula> (978)
C20H22NNaO4

>  <MolWeight> (978)
363.38275

>  <Cat> (978)
S4263

>  <Name> (978)
Efaproxiral Sodium

>  <Synonyms> (978)
RSR13 Sodium

>  <Target> (978)
ROS

>  <Form> (978)
Sodium salt

>  <CAS> (978)
170787-99-2

>  <URL> (978)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Etofibrate.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C18H18ClNO5

>  <MolWeight> (979)
363.79222

>  <Cat> (979)
S4264

>  <Name> (979)
Etofibrate

>  <Synonyms> (979)
N/A

>  <Target> (979)
Others

>  <Form> (979)
free base

>  <CAS> (979)
31637-97-5

>  <URL> (979)
http://selleckchem.com/products/etofibrate.html

$$$$
Flufenamic acid.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (980)
980

>  <Formula> (980)
C14H10F3NO2

>  <MolWeight> (980)
281.2299096

>  <Cat> (980)
S4268

>  <Name> (980)
Flufenamic acid

>  <Synonyms> (980)
N/A

>  <Target> (980)
Immunology & Inflammation related

>  <Form> (980)
free base

>  <CAS> (980)
530-78-9

>  <URL> (980)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C14H9Cl2N3S2

>  <MolWeight> (981)
354.27736

>  <Cat> (981)
S4258

>  <Name> (981)
Luliconazole

>  <Synonyms> (981)
NND 502

>  <Target> (981)
Fungal

>  <Form> (981)
free base

>  <CAS> (981)
187164-19-8

>  <URL> (981)
http://selleckchem.com/products/luliconazole.html

$$$$
Nicaraven.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (982)
982

>  <Formula> (982)
C15H16N4O2

>  <MolWeight> (982)
284.31314

>  <Cat> (982)
S4265

>  <Name> (982)
Nicaraven

>  <Synonyms> (982)
N/A

>  <Target> (982)
Others

>  <Form> (982)
free base

>  <CAS> (982)
79455-30-4

>  <URL> (982)
http://selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/04022413422D

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    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (983)
983

>  <Formula> (983)
C22H25NO3

>  <MolWeight> (983)
351.4388

>  <Cat> (983)
S4260

>  <Name> (983)
Tamibarotene

>  <Synonyms> (983)
Am 80

>  <Target> (983)
Retinoid Receptor

>  <Form> (983)
free base

>  <CAS> (983)
94497-51-5

>  <URL> (983)
http://selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04022413422D

 51 55  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (984)
984

>  <Formula> (984)
C36H53N7O6

>  <MolWeight> (984)
679.84932

>  <Cat> (984)
S1538

>  <Name> (984)
Telaprevir (VX-950)

>  <Synonyms> (984)
LY-570310, MP-424,VX-950

>  <Target> (984)
COVID-19,HCV Protease

>  <Form> (984)
free base

>  <CAS> (984)
402957-28-2

>  <URL> (984)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (985)
985

>  <Formula> (985)
C46H58Cl2N4O18

>  <MolWeight> (985)
1025.87472

>  <Cat> (985)
S4163

>  <Name> (985)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (985)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (985)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (985)
hyclate

>  <CAS> (985)
24390-14-5

>  <URL> (985)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (986)
986

>  <Formula> (986)
C36H35ClF3N7O6

>  <MolWeight> (986)
754.1546096

>  <Cat> (986)
S2173

>  <Name> (986)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (986)
N/A

>  <Target> (986)
Hydroxylase

>  <Form> (986)
Hippuric acid

>  <CAS> (986)
1137608-69-5

>  <URL> (986)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04022413422D

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   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (987)
987

>  <Formula> (987)
C53H66N4O20

>  <MolWeight> (987)
1079.10594

>  <Cat> (987)
S4269

>  <Name> (987)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (987)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (987)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (987)
ditartrate

>  <CAS> (987)
125317-39-7

>  <URL> (987)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Oxiracetam.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (988)
988

>  <Formula> (988)
C6H10N2O3

>  <MolWeight> (988)
158.1552

>  <Cat> (988)
S4270

>  <Name> (988)
Oxiracetam

>  <Synonyms> (988)
ISF 2522

>  <Target> (988)
GABA Receptor

>  <Form> (988)
free base

>  <CAS> (988)
62613-82-5

>  <URL> (988)
http://selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04022413422D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
 20 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
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 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (989)
989

>  <Formula> (989)
C46H58N4O14S

>  <MolWeight> (989)
923.03612

>  <Cat> (989)
S1241

>  <Name> (989)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (989)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (989)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (989)
free base

>  <CAS> (989)
2068-78-2

>  <URL> (989)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (990)
990

>  <Formula> (990)
C12H17Cl2NO3

>  <MolWeight> (990)
294.17428

>  <Cat> (990)
S4280

>  <Name> (990)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (990)
Centrophenoxine

>  <Target> (990)
Transferase

>  <Form> (990)
Hydrochloride

>  <CAS> (990)
3685-84-5

>  <URL> (990)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C24H23ClO2

>  <MolWeight> (991)
378.89122

>  <Cat> (991)
S4285

>  <Name> (991)
Ospemifene

>  <Synonyms> (991)
FC-1271a

>  <Target> (991)
Estrogen/progestogen Receptor

>  <Form> (991)
free base

>  <CAS> (991)
128607-22-7

>  <URL> (991)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04022413422D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (992)
992

>  <Formula> (992)
C33H49N3O7S2

>  <MolWeight> (992)
663.88806

>  <Cat> (992)
S4282

>  <Name> (992)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (992)
Viracept, AG1343

>  <Target> (992)
COVID-19,HIV Protease

>  <Form> (992)
Mesylate

>  <CAS> (992)
159989-65-8

>  <URL> (992)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (993)
993

>  <Formula> (993)
C13H20Cl2N2O2

>  <MolWeight> (993)
307.2161

>  <Cat> (993)
S4284

>  <Name> (993)
Chloroprocaine HCl

>  <Synonyms> (993)
N/A

>  <Target> (993)
Sodium Channel

>  <Form> (993)
Hydrochloride

>  <CAS> (993)
3858-89-7

>  <URL> (993)
http://selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C16H25ClN2O3

>  <MolWeight> (994)
328.8343

>  <Cat> (994)
S4278

>  <Name> (994)
Carteolol HCl

>  <Synonyms> (994)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (994)
Adrenergic Receptor

>  <Form> (994)
Hydrochloride

>  <CAS> (994)
51781-21-6

>  <URL> (994)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  6 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C21H22Cl2N2O8

>  <MolWeight> (995)
501.31398

>  <Cat> (995)
S4279

>  <Name> (995)
Demeclocycline HCl

>  <Synonyms> (995)
Demeclocycline hydrochloride

>  <Target> (995)
Antibiotics,Bacterial

>  <Form> (995)
Hydrochloride

>  <CAS> (995)
64-73-3

>  <URL> (995)
http://selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C20H22ClN

>  <MolWeight> (996)
311.84838

>  <Cat> (996)
S4283

>  <Name> (996)
Cyclobenzaprine HCl

>  <Synonyms> (996)
Cyclobenzaprine hydrochloride

>  <Target> (996)
5-HT Receptor

>  <Form> (996)
Hydrochloride

>  <CAS> (996)
6202-23-9

>  <URL> (996)
http://selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/04022413422D

 82 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C58H73N7O17

>  <MolWeight> (997)
1140.23692

>  <Cat> (997)
S4286

>  <Name> (997)
Anidulafungin (LY303366)

>  <Synonyms> (997)
LY303366

>  <Target> (997)
Fungal

>  <Form> (997)
free base

>  <CAS> (997)
166663-25-8

>  <URL> (997)
http://selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Chloroambucil.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (998)
998

>  <Formula> (998)
C14H19Cl2NO2

>  <MolWeight> (998)
304.21216

>  <Cat> (998)
S4288

>  <Name> (998)
Chloroambucil

>  <Synonyms> (998)
Chlorambucil,CB-1348,WR-139013

>  <Target> (998)
DNA/RNA Synthesis

>  <Form> (998)
free base

>  <CAS> (998)
305-03-3

>  <URL> (998)
http://selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/04022413422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (999)
999

>  <Formula> (999)
C18H30ClN3O5

>  <MolWeight> (999)
403.9009

>  <Cat> (999)
S4277

>  <Name> (999)
Bambuterol HCl

>  <Synonyms> (999)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (999)
Adrenergic Receptor

>  <Form> (999)
Hydrochloride

>  <CAS> (999)
81732-46-9

>  <URL> (999)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1000

>  <Formula> (1,000)
C17H21ClN2S

>  <MolWeight> (1,000)
320.88004

>  <Cat> (1,000)
S4293

>  <Name> (1,000)
Promethazine HCl

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Histamine Receptor

>  <Form> (1,000)
Hydrochloride

>  <CAS> (1,000)
58-33-3

>  <URL> (1,000)
http://selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1001

>  <Formula> (1,001)
C14H23Cl2N3O2

>  <MolWeight> (1,001)
336.25732

>  <Cat> (1,001)
S4289

>  <Name> (1,001)
Metoclopramide HCl

>  <Synonyms> (1,001)
Metoclopramide hydrochloride

>  <Target> (1,001)
Dopamine Receptor

>  <Form> (1,001)
Hydrochloride

>  <CAS> (1,001)
7232-21-5

>  <URL> (1,001)
http://selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1002

>  <Formula> (1,002)
C19H25NOS

>  <MolWeight> (1,002)
315.4729

>  <Cat> (1,002)
S4274

>  <Name> (1,002)
Rotigotine

>  <Synonyms> (1,002)
N-0923

>  <Target> (1,002)
Dopamine Receptor

>  <Form> (1,002)
free base

>  <CAS> (1,002)
99755-59-6

>  <URL> (1,002)
http://selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1003

>  <Formula> (1,003)
C21H28ClNO

>  <MolWeight> (1,003)
345.90612

>  <Cat> (1,003)
S4292

>  <Name> (1,003)
Diphenidol HCl

>  <Synonyms> (1,003)
Diphenidol hydrochloride

>  <Target> (1,003)
AChR

>  <Form> (1,003)
Hydrochloride

>  <CAS> (1,003)
3254-89-5

>  <URL> (1,003)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1004

>  <Formula> (1,004)
C19H12O6

>  <MolWeight> (1,004)
336.29498

>  <Cat> (1,004)
S4299

>  <Name> (1,004)
Dicoumarol

>  <Synonyms> (1,004)
Dicumarol

>  <Target> (1,004)
PDHK

>  <Form> (1,004)
free base

>  <CAS> (1,004)
66-76-2

>  <URL> (1,004)
http://selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1005

>  <Formula> (1,005)
C13H22ClN3O

>  <MolWeight> (1,005)
271.78628

>  <Cat> (1,005)
S4294

>  <Name> (1,005)
Procainamide HCl

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
DNA Methyltransferase,Sodium Channel

>  <Form> (1,005)
Hydrochloride

>  <CAS> (1,005)
614-39-1

>  <URL> (1,005)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1006

>  <Formula> (1,006)
C19H25ClN2O3

>  <MolWeight> (1,006)
364.8664

>  <Cat> (1,006)
S4291

>  <Name> (1,006)
Labetalol HCl

>  <Synonyms> (1,006)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (1,006)
Adrenergic Receptor

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
32780-64-6

>  <URL> (1,006)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1007

>  <Formula> (1,007)
C14H10Cl2NNaO2

>  <MolWeight> (1,007)
318.13047

>  <Cat> (1,007)
S4295

>  <Name> (1,007)
Meclofenamate Sodium

>  <Synonyms> (1,007)
CI 583

>  <Target> (1,007)
COX,FTO

>  <Form> (1,007)
Sodium Salt

>  <CAS> (1,007)
6385-02-0

>  <URL> (1,007)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,008)
1008

>  <Formula> (1,008)
C17H17ClF6N2O

>  <MolWeight> (1,008)
414.7730992

>  <Cat> (1,008)
S4420

>  <Name> (1,008)
Mefloquine HCl

>  <Synonyms> (1,008)
Mefloquin hydrochloride

>  <Target> (1,008)
Anti-infection

>  <Form> (1,008)
Hydrochloride

>  <CAS> (1,008)
51773-92-3

>  <URL> (1,008)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,009)
1009

>  <Formula> (1,009)
C64H110N6O16

>  <MolWeight> (1,009)
1219.5888

>  <Cat> (1,009)
S2199

>  <Name> (1,009)
Aliskiren Hemifumarate

>  <Synonyms> (1,009)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (1,009)
RAAS

>  <Form> (1,009)
fumarate salt

>  <CAS> (1,009)
173334-58-2

>  <URL> (1,009)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,010)
1010

>  <Formula> (1,010)
C27H31ClN2O6S

>  <MolWeight> (1,010)
547.06284

>  <Cat> (1,010)
S3037

>  <Name> (1,010)
Bepotastine Besilate

>  <Synonyms> (1,010)
TAU 284

>  <Target> (1,010)
COVID-19,Histamine Receptor

>  <Form> (1,010)
Besilate salt

>  <CAS> (1,010)
190786-44-8

>  <URL> (1,010)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,011)
1011

>  <Formula> (1,011)
C24H25ClFN5O3

>  <MolWeight> (1,011)
485.9384032

>  <Cat> (1,011)
S1011

>  <Name> (1,011)
Afatinib (BIBW2992)

>  <Synonyms> (1,011)
BIBW2992

>  <Target> (1,011)
Autophagy,EGFR,HER2

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
850140-72-6

>  <URL> (1,011)
http://selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,012)
1012

>  <Formula> (1,012)
C72H101N17O26

>  <MolWeight> (1,012)
1620.67064

>  <Cat> (1,012)
S1373

>  <Name> (1,012)
Daptomycin (LY146032)

>  <Synonyms> (1,012)
Cubicin,LY146032

>  <Target> (1,012)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (1,012)
free base

>  <CAS> (1,012)
103060-53-3

>  <URL> (1,012)
http://selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.3271    5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.7393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7471    3.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7471    5.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    3.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9090    4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    5.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1107    2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4376    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4062    3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    1.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5352    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    6.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    7.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
  3 13  1  6  0  0  0
  4 14  1  1  0  0  0
  7 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,013)
1013

>  <Formula> (1,013)
C15H26N4O7S2

>  <MolWeight> (1,013)
438.51954

>  <Cat> (1,013)
S1374

>  <Name> (1,013)
Doripenem Hydrate

>  <Synonyms> (1,013)
S-4661

>  <Target> (1,013)
Antibiotics

>  <Form> (1,013)
Hydrate

>  <CAS> (1,013)
364622-82-2

>  <URL> (1,013)
http://selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/04022413422D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8268   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   14.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   14.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434   15.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    9.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850   10.5646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6892    9.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    4.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8260    2.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4731    7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6856    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8358    5.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7624    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
1014

>  <Formula> (1,014)
C37H56F7N6O16P

>  <MolWeight> (1,014)
1004.8337234

>  <Cat> (1,014)
S3038

>  <Name> (1,014)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,014)
MK-0517

>  <Target> (1,014)
Neurokinin Receptor

>  <Form> (1,014)
dimeglumine salt

>  <CAS> (1,014)
265121-04-8

>  <URL> (1,014)
http://selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  1  0  0  0
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M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C22H26ClF2NO4

>  <MolWeight> (1,015)
441.8959464

>  <Cat> (1,015)
S1549

>  <Name> (1,015)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (1,015)
R-65824 hydrochloride

>  <Target> (1,015)
Adrenergic Receptor

>  <Form> (1,015)
Hydrochloride

>  <CAS> (1,015)
152520-56-4

>  <URL> (1,015)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04022413422D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6742    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C44H69NO12

>  <MolWeight> (1,016)
804.01816

>  <Cat> (1,016)
S5003

>  <Name> (1,016)
Tacrolimus (FK506)

>  <Synonyms> (1,016)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (1,016)
Autophagy,FKBP,phosphatase

>  <Form> (1,016)
free base

>  <CAS> (1,016)
104987-11-3

>  <URL> (1,016)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04022413422D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (1,017)
1017

>  <Formula> (1,017)
C44H54CaF2N6O12S2

>  <MolWeight> (1,017)
1001.1373664

>  <Cat> (1,017)
S2169

>  <Name> (1,017)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (1,017)
ZD4522 calcium

>  <Target> (1,017)
COVID-19,HMG-CoA Reductase

>  <Form> (1,017)
Calcium salt

>  <CAS> (1,017)
147098-20-2

>  <URL> (1,017)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/04022413422D

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    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 41 47  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
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M  END
>  <Mol_ID> (1,018)
1018

>  <Formula> (1,018)
C56H87NO16

>  <MolWeight> (1,018)
1030.28708

>  <Cat> (1,018)
S1044

>  <Name> (1,018)
Temsirolimus (CCI-779)

>  <Synonyms> (1,018)
NSC 683864,CCI-779

>  <Target> (1,018)
Apoptosis related,Autophagy,mTOR

>  <Form> (1,018)
free base

>  <CAS> (1,018)
162635-04-3

>  <URL> (1,018)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 30 32  1  1  0  0  0
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 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,019)
1019

>  <Formula> (1,019)
C26H44O9

>  <MolWeight> (1,019)
500.62216

>  <Cat> (1,019)
S4297

>  <Name> (1,019)
Mupirocin

>  <Synonyms> (1,019)
BRL-4910A,Pseudomonic acid

>  <Target> (1,019)
DNA/RNA Synthesis

>  <Form> (1,019)
free base

>  <CAS> (1,019)
12650-69-0

>  <URL> (1,019)
http://selleckchem.com/products/mupirocin.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/04022413422D

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   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1020

>  <Formula> (1,020)
C36H45NO7

>  <MolWeight> (1,020)
603.745

>  <Cat> (1,020)
S4296

>  <Name> (1,020)
Salmeterol Xinafoate

>  <Synonyms> (1,020)
GR 33343X xinafoate,Salmetedur

>  <Target> (1,020)
Adrenergic Receptor

>  <Form> (1,020)
xinafoate

>  <CAS> (1,020)
94749-08-3

>  <URL> (1,020)
http://selleckchem.com/products/salmeterol-xinafoate.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    7.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.9003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6369    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    6.2551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1021

>  <Formula> (1,021)
C21H32N3O5P

>  <MolWeight> (1,021)
437.469641

>  <Cat> (1,021)
S4143

>  <Name> (1,021)
Pentoxyverine Citrate

>  <Synonyms> (1,021)
Carbetapentane Citrate

>  <Target> (1,021)
AChR

>  <Form> (1,021)
Citrate

>  <CAS> (1,021)
23142-01-0

>  <URL> (1,021)
http://selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    2.3768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1022

>  <Formula> (1,022)
C18H29ClN2O

>  <MolWeight> (1,022)
324.88866

>  <Cat> (1,022)
S4061

>  <Name> (1,022)
Levobupivacaine HCl

>  <Synonyms> (1,022)
(S)-(-)-Bupivacaine HCl

>  <Target> (1,022)
Sodium Channel

>  <Form> (1,022)
Hydrochloride

>  <CAS> (1,022)
27262-48-2

>  <URL> (1,022)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1023

>  <Formula> (1,023)
C15H13NO3

>  <MolWeight> (1,023)
255.26862

>  <Cat> (1,023)
S1646

>  <Name> (1,023)
Ketorolac

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
COX

>  <Form> (1,023)
free base

>  <CAS> (1,023)
74103-06-3

>  <URL> (1,023)
http://selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
ACILAC (lactulose).cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9854    5.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1936    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2 10  1  1  0  0  0
  1 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  1  0  0  0
 13 21  1  1  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,024)
1024

>  <Formula> (1,024)
C12H22O11

>  <MolWeight> (1,024)
342.29648

>  <Cat> (1,024)
S1511

>  <Name> (1,024)
Lactulose

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Others

>  <Form> (1,024)
free base

>  <CAS> (1,024)
4618-18-2

>  <URL> (1,024)
http://selleckchem.com/products/Lactulose(Enulose).html

$$$$
PF-2341066.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,025)
1025

>  <Formula> (1,025)
C21H22Cl2FN5O

>  <MolWeight> (1,025)
450.3366832

>  <Cat> (1,025)
S1068

>  <Name> (1,025)
Crizotinib (PF-02341066)

>  <Synonyms> (1,025)
PF-02341066

>  <Target> (1,025)
ALK,Autophagy,c-Met,ROS1

>  <Form> (1,025)
free base

>  <CAS> (1,025)
877399-52-5

>  <URL> (1,025)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,026)
1026

>  <Formula> (1,026)
C29H36N6O6

>  <MolWeight> (1,026)
564.63274

>  <Cat> (1,026)
S2229

>  <Name> (1,026)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (1,026)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (1,026)
TpoR

>  <Form> (1,026)
diolamine

>  <CAS> (1,026)
496775-62-3

>  <URL> (1,026)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,027)
1027

>  <Formula> (1,027)
C25H22N4O4

>  <MolWeight> (1,027)
442.46658

>  <Cat> (1,027)
S4502

>  <Name> (1,027)
Eltrombopag

>  <Synonyms> (1,027)
SB-497115

>  <Target> (1,027)
TpoR

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
496775-61-2

>  <URL> (1,027)
http://selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,028)
1028

>  <Formula> (1,028)
C16H20F6N5O6P

>  <MolWeight> (1,028)
523.3240802

>  <Cat> (1,028)
S4002

>  <Name> (1,028)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,028)
MK-0431

>  <Target> (1,028)
DPP

>  <Form> (1,028)
phosphate &monohydrate

>  <CAS> (1,028)
654671-77-9

>  <URL> (1,028)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S3027.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,029)
1029

>  <Formula> (1,029)
C30H30CaO8

>  <MolWeight> (1,029)
558.6324

>  <Cat> (1,029)
S3027

>  <Name> (1,029)
Fenoprofen calcium hydrate

>  <Synonyms> (1,029)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (1,029)
Immunology & Inflammation related

>  <Form> (1,029)
Calcium dihydrate salt

>  <CAS> (1,029)
71720-56-4, 53746-45-5

>  <URL> (1,029)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/04022413422D

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   11.1920    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,030)
1030

>  <Formula> (1,030)
C20H16Cl3N3O4S

>  <MolWeight> (1,030)
500.78274

>  <Cat> (1,030)
S3161

>  <Name> (1,030)
Sertaconazole nitrate

>  <Synonyms> (1,030)
FI-7045,FI7056

>  <Target> (1,030)
Fungal

>  <Form> (1,030)
Nitrate

>  <CAS> (1,030)
99592-39-9

>  <URL> (1,030)
http://selleckchem.com/products/sertaconazole-nitrate.html

$$$$
S4503.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,031)
1031

>  <Formula> (1,031)
C18H32CaN2O10

>  <MolWeight> (1,031)
476.53208

>  <Cat> (1,031)
S4503

>  <Name> (1,031)
Calcium D-Panthotenate

>  <Synonyms> (1,031)
D-Pantothenic Acid Calcium

>  <Target> (1,031)
Vitamin

>  <Form> (1,031)
free base

>  <CAS> (1,031)
137-08-6

>  <URL> (1,031)
http://selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/04022413422D

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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1032

>  <Formula> (1,032)
C32H34O10

>  <MolWeight> (1,032)
578.60636

>  <Cat> (1,032)
S2303

>  <Name> (1,032)
Gossypol Acetate

>  <Synonyms> (1,032)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (1,032)
Dehydrogenase

>  <Form> (1,032)
Acetate

>  <CAS> (1,032)
12542-36-8

>  <URL> (1,032)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1033

>  <Formula> (1,033)
C5H6N4OS

>  <MolWeight> (1,033)
170.19234

>  <Cat> (1,033)
S4504

>  <Name> (1,033)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
DNA/RNA Synthesis

>  <Form> (1,033)
free base

>  <CAS> (1,033)
6112-76-1

>  <URL> (1,033)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1034

>  <Formula> (1,034)
C32H37NO8

>  <MolWeight> (1,034)
563.63808

>  <Cat> (1,034)
S1238

>  <Name> (1,034)
Tamoxifen (ICI 46474)

>  <Synonyms> (1,034)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (1,034)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
10540-29-1

>  <URL> (1,034)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04022413422D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1035

>  <Formula> (1,035)
C46H60N4O13S

>  <MolWeight> (1,035)
909.0526

>  <Cat> (1,035)
S4505

>  <Name> (1,035)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (1,035)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (1,035)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,035)
sulfate

>  <CAS> (1,035)
143-67-9

>  <URL> (1,035)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C4H6N4O3S2

>  <MolWeight> (1,036)
222.24544

>  <Cat> (1,036)
S4506

>  <Name> (1,036)
Acetazolamide

>  <Synonyms> (1,036)
Diamox

>  <Target> (1,036)
Carbonic Anhydrase

>  <Form> (1,036)
free base

>  <CAS> (1,036)
59-66-5

>  <URL> (1,036)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,037)
1037

>  <Formula> (1,037)
C21H30O3

>  <MolWeight> (1,037)
330.4611

>  <Cat> (1,037)
S4507

>  <Name> (1,037)
17-Hydroxyprogesterone

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Estrogen/progestogen Receptor

>  <Form> (1,037)
free base

>  <CAS> (1,037)
68-96-2

>  <URL> (1,037)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Chloroxylenol.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1038

>  <Formula> (1,038)
C8H9ClO

>  <MolWeight> (1,038)
156.60946

>  <Cat> (1,038)
S4518

>  <Name> (1,038)
Chloroxylenol

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Antiviral,Bacterial

>  <Form> (1,038)
free base

>  <CAS> (1,038)
88-04-0

>  <URL> (1,038)
http://selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1039

>  <Formula> (1,039)
C16H16N5NaO7S2

>  <MolWeight> (1,039)
477.44731

>  <Cat> (1,039)
S4517

>  <Name> (1,039)
Cefotaxime sodium

>  <Synonyms> (1,039)
HR-756

>  <Target> (1,039)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,039)
Sodium Salt

>  <CAS> (1,039)
64485-93-4

>  <URL> (1,039)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1040

>  <Formula> (1,040)
C7H7NO2

>  <MolWeight> (1,040)
137.13598

>  <Cat> (1,040)
S4510

>  <Name> (1,040)
4-Aminobenzoic acid

>  <Synonyms> (1,040)
para-Aminobenzoic acid

>  <Target> (1,040)
Others

>  <Form> (1,040)
free base

>  <CAS> (1,040)
150-13-0

>  <URL> (1,040)
http://selleckchem.com/products/4-aminobenzoic-acid.html

$$$$
Fenofibric acid.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1041

>  <Formula> (1,041)
C17H15ClO4

>  <MolWeight> (1,041)
318.7516

>  <Cat> (1,041)
S4527

>  <Name> (1,041)
Fenofibric acid

>  <Synonyms> (1,041)
NSC 281318, Trilipix, FNF acid

>  <Target> (1,041)
PPAR

>  <Form> (1,041)
free base

>  <CAS> (1,041)
42017-89-0

>  <URL> (1,041)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1042

>  <Formula> (1,042)
C16H14O3

>  <MolWeight> (1,042)
254.28056

>  <Cat> (1,042)
S4526

>  <Name> (1,042)
Fenbufen

>  <Synonyms> (1,042)
Lederfen, CL-82204

>  <Target> (1,042)
COX

>  <Form> (1,042)
free base

>  <CAS> (1,042)
36330-85-5

>  <URL> (1,042)
http://selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/04022413422D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,043)
1043

>  <Formula> (1,043)
C23H36N4O10S2

>  <MolWeight> (1,043)
592.68274

>  <Cat> (1,043)
S4007

>  <Name> (1,043)
Pentamidine isethionate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
phosphatase

>  <Form> (1,043)
isethionate

>  <CAS> (1,043)
140-64-7

>  <URL> (1,043)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,044)
1044

>  <Formula> (1,044)
C17H18N3NaO3S

>  <MolWeight> (1,044)
367.39789

>  <Cat> (1,044)
S2233

>  <Name> (1,044)
Esomeprazole sodium

>  <Synonyms> (1,044)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (1,044)
ATPase

>  <Form> (1,044)
Sodium salt

>  <CAS> (1,044)
161796-78-7

>  <URL> (1,044)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/04022413422D

 49 52  0  0  0  0  0  0  0  0999 V2000
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    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1045

>  <Formula> (1,045)
C34H36MgN6O6S2

>  <MolWeight> (1,045)
713.12124

>  <Cat> (1,045)
S1743

>  <Name> (1,045)
Esomeprazole magnesium

>  <Synonyms> (1,045)
NEXIUM

>  <Target> (1,045)
ATPase,Proton Pump

>  <Form> (1,045)
Magnesium salt

>  <CAS> (1,045)
161973-10-0

>  <URL> (1,045)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,046)
1046

>  <Formula> (1,046)
C6H12O6

>  <MolWeight> (1,046)
180.15588

>  <Cat> (1,046)
S4530

>  <Name> (1,046)
i-Inositol

>  <Synonyms> (1,046)
myo-inositol

>  <Target> (1,046)
Others

>  <Form> (1,046)
free base

>  <CAS> (1,046)
87-89-8

>  <URL> (1,046)
http://selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1047

>  <Formula> (1,047)
C8H7N3O5

>  <MolWeight> (1,047)
225.15828

>  <Cat> (1,047)
S4528

>  <Name> (1,047)
Furazolidone

>  <Synonyms> (1,047)
Furoxone

>  <Target> (1,047)
Bacterial

>  <Form> (1,047)
free base

>  <CAS> (1,047)
67-45-8

>  <URL> (1,047)
http://selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/04022413422D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1048

>  <Formula> (1,048)
C6H13Li3O11

>  <MolWeight> (1,048)
281.98382

>  <Cat> (1,048)
S4519

>  <Name> (1,048)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,048)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,048)
Others

>  <Form> (1,048)
free base

>  <CAS> (1,048)
6080-58-6

>  <URL> (1,048)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1049

>  <Formula> (1,049)
C11H13N3O

>  <MolWeight> (1,049)
203.24042

>  <Cat> (1,049)
S4509

>  <Name> (1,049)
4-Aminoantipyrine

>  <Synonyms> (1,049)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (1,049)
COX

>  <Form> (1,049)
free base

>  <CAS> (1,049)
83-07-8

>  <URL> (1,049)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1050

>  <Formula> (1,050)
C9H10O3

>  <MolWeight> (1,050)
166.1739

>  <Cat> (1,050)
S4525

>  <Name> (1,050)
Ethylparaben

>  <Synonyms> (1,050)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,050)
Fungal

>  <Form> (1,050)
free base

>  <CAS> (1,050)
120-47-8

>  <URL> (1,050)
http://selleckchem.com/products/ethylparaben.html

$$$$
Iopamidol.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1051

>  <Formula> (1,051)
C17H22I3N3O8

>  <MolWeight> (1,051)
777.08529

>  <Cat> (1,051)
S4532

>  <Name> (1,051)
Iopamidol

>  <Synonyms> (1,051)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast,B-15000,SQ-13396

>  <Target> (1,051)
Others

>  <Form> (1,051)
free base

>  <CAS> (1,051)
60166-93-0

>  <URL> (1,051)
http://selleckchem.com/products/iopamidol.html

$$$$
Nitrofurantoin.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1052

>  <Formula> (1,052)
C8H6N4O5

>  <MolWeight> (1,052)
238.15704

>  <Cat> (1,052)
S4536

>  <Name> (1,052)
Nitrofurantoin

>  <Synonyms> (1,052)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,052)
Antibiotics,Bacterial

>  <Form> (1,052)
free base

>  <CAS> (1,052)
67-20-9

>  <URL> (1,052)
http://selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1053

>  <Formula> (1,053)
C8H8O4

>  <MolWeight> (1,053)
168.14672

>  <Cat> (1,053)
S4522

>  <Name> (1,053)
Dehydroacetic acid

>  <Synonyms> (1,053)
Biocide 470F, Methylacetopyronone

>  <Target> (1,053)
Bacterial

>  <Form> (1,053)
free base

>  <CAS> (1,053)
520-45-6

>  <URL> (1,053)
http://selleckchem.com/products/dehydroacetic-acid.html

$$$$
Acetylleucine.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,054)
1054

>  <Formula> (1,054)
C8H15NO3

>  <MolWeight> (1,054)
173.2096

>  <Cat> (1,054)
S4514

>  <Name> (1,054)
Acetylleucine

>  <Synonyms> (1,054)
N-acetyl-L-leucine

>  <Target> (1,054)
Others

>  <Form> (1,054)
free base

>  <CAS> (1,054)
99-15-0

>  <URL> (1,054)
http://selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1055

>  <Formula> (1,055)
C7H12N2O4

>  <MolWeight> (1,055)
188.18118

>  <Cat> (1,055)
S4512

>  <Name> (1,055)
Aceglutamide

>  <Synonyms> (1,055)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,055)
Others

>  <Form> (1,055)
free base

>  <CAS> (1,055)
2490-97-3

>  <URL> (1,055)
http://selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C12H6Cl4O2S

>  <MolWeight> (1,056)
356.05184

>  <Cat> (1,056)
S4552

>  <Name> (1,056)
Bithionol

>  <Synonyms> (1,056)
Actamer

>  <Target> (1,056)
cAMP

>  <Form> (1,056)
free base

>  <CAS> (1,056)
97-18-7

>  <URL> (1,056)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04022413422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
CH7ClN4

>  <MolWeight> (1,057)
110.54608

>  <Cat> (1,057)
S4548

>  <Name> (1,057)
Aminoguanidine hydrochloride

>  <Synonyms> (1,057)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,057)
NOS

>  <Form> (1,057)
hydrochloride

>  <CAS> (1,057)
1937-19-5

>  <URL> (1,057)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/04022413422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1058

>  <Formula> (1,058)
C16H29N3O8

>  <MolWeight> (1,058)
391.41676

>  <Cat> (1,058)
S4564

>  <Name> (1,058)
Diethylcarbamazine citrate

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Parasite

>  <Form> (1,058)
citrate

>  <CAS> (1,058)
1642-54-2

>  <URL> (1,058)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1059

>  <Formula> (1,059)
C14H8O4

>  <MolWeight> (1,059)
240.21092

>  <Cat> (1,059)
S4561

>  <Name> (1,059)
Danthron

>  <Synonyms> (1,059)
chrysazin, Antrapurol

>  <Target> (1,059)
AMPK

>  <Form> (1,059)
free base

>  <CAS> (1,059)
117-10-2

>  <URL> (1,059)
http://selleckchem.com/products/danthron.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1060

>  <Formula> (1,060)
C20H32ClNO

>  <MolWeight> (1,060)
337.92718

>  <Cat> (1,060)
S4542

>  <Name> (1,060)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,060)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,060)
AChR

>  <Form> (1,060)
hydrochloride

>  <CAS> (1,060)
52-49-3

>  <URL> (1,060)
http://selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1061

>  <Formula> (1,061)
C14H24Cl2N2O3

>  <MolWeight> (1,061)
339.25796

>  <Cat> (1,061)
S4543

>  <Name> (1,061)
Trimetazidine dihydrochloride

>  <Synonyms> (1,061)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,061)
FAO

>  <Form> (1,061)
Dihydrochloride

>  <CAS> (1,061)
13171-25-0

>  <URL> (1,061)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1062

>  <Formula> (1,062)
C16H14F2N3NaO4S

>  <MolWeight> (1,062)
405.3516364

>  <Cat> (1,062)
S4538

>  <Name> (1,062)
Pantoprazole sodium

>  <Synonyms> (1,062)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,062)
ATPase,Proton Pump

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
138786-67-1

>  <URL> (1,062)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1063

>  <Formula> (1,063)
C7H6O3

>  <MolWeight> (1,063)
138.12074

>  <Cat> (1,063)
S4539

>  <Name> (1,063)
Salicylic acid

>  <Synonyms> (1,063)
2-Hydroxybenzoic acid

>  <Target> (1,063)
COX

>  <Form> (1,063)
free base

>  <CAS> (1,063)
69-72-7

>  <URL> (1,063)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1064

>  <Formula> (1,064)
C16H18ClN3S

>  <MolWeight> (1,064)
319.85222

>  <Cat> (1,064)
S4535

>  <Name> (1,064)
Methylene Blue

>  <Synonyms> (1,064)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,064)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (1,064)
free base

>  <CAS> (1,064)
61-73-4

>  <URL> (1,064)
http://selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1065

>  <Formula> (1,065)
C12H18O2

>  <MolWeight> (1,065)
194.27012

>  <Cat> (1,065)
S4571

>  <Name> (1,065)
Hexylresorcinol

>  <Synonyms> (1,065)
4-Hexylresorcinol

>  <Target> (1,065)
Tyrosinase

>  <Form> (1,065)
free base

>  <CAS> (1,065)
136-77-6

>  <URL> (1,065)
http://selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1066

>  <Formula> (1,066)
C22H28Cl2F3N3OS

>  <MolWeight> (1,066)
510.4434296

>  <Cat> (1,066)
S4569

>  <Name> (1,066)
Fluphenazine dihydrochloride

>  <Synonyms> (1,066)
Prolixin

>  <Target> (1,066)
Dopamine Receptor

>  <Form> (1,066)
dihydrochloride

>  <CAS> (1,066)
146-56-5

>  <URL> (1,066)
http://selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1067

>  <Formula> (1,067)
C9H19NO4

>  <MolWeight> (1,067)
205.25146

>  <Cat> (1,067)
S4566

>  <Name> (1,067)
DL-Panthenol

>  <Synonyms> (1,067)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,067)
Others

>  <Form> (1,067)
free base

>  <CAS> (1,067)
16485-10-2

>  <URL> (1,067)
http://selleckchem.com/products/dl-panthenol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1068

>  <Formula> (1,068)
C9H5I2NO

>  <MolWeight> (1,068)
396.95104

>  <Cat> (1,068)
S4565

>  <Name> (1,068)
Diiodohydroxyquinoline

>  <Synonyms> (1,068)
Iodoquinol

>  <Target> (1,068)
Bacterial

>  <Form> (1,068)
free base

>  <CAS> (1,068)
83-73-8

>  <URL> (1,068)
http://selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1069

>  <Formula> (1,069)
C9H6ClNO

>  <MolWeight> (1,069)
179.60304

>  <Cat> (1,069)
S4559

>  <Name> (1,069)
Cloxiquine

>  <Synonyms> (1,069)
5-Chloro-8-quinolinol, Dermofungin

>  <Target> (1,069)
Fungal

>  <Form> (1,069)
free base

>  <CAS> (1,069)
130-16-5

>  <URL> (1,069)
http://selleckchem.com/products/cloxiquine.html

$$$$
S4558 Citiolone.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.1644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4131    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    3.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1070

>  <Formula> (1,070)
C6H9NO2S

>  <MolWeight> (1,070)
159.20616

>  <Cat> (1,070)
S4558

>  <Name> (1,070)
Citiolone

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Others

>  <Form> (1,070)
free base

>  <CAS> (1,070)
1195-16-0

>  <URL> (1,070)
http://selleckchem.com/products/citiolone.html

$$$$
S4556 Carzenide.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4038    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    7.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1071

>  <Formula> (1,071)
C7H7NO4S

>  <MolWeight> (1,071)
201.19978

>  <Cat> (1,071)
S4556

>  <Name> (1,071)
Carzenide

>  <Synonyms> (1,071)
4-Sulfamoylbenzoic acid

>  <Target> (1,071)
Others

>  <Form> (1,071)
free base

>  <CAS> (1,071)
138-41-0

>  <URL> (1,071)
http://selleckchem.com/products/carzenide.html

$$$$
S4553 Bronopol.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1072

>  <Formula> (1,072)
C3H6BrNO4

>  <MolWeight> (1,072)
199.98804

>  <Cat> (1,072)
S4553

>  <Name> (1,072)
Bronopol

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Bacterial

>  <Form> (1,072)
free base

>  <CAS> (1,072)
52-51-7

>  <URL> (1,072)
http://selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1073

>  <Formula> (1,073)
C10H16O

>  <MolWeight> (1,073)
152.23344

>  <Cat> (1,073)
S4516

>  <Name> (1,073)
(+)-Camphor

>  <Synonyms> (1,073)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (1,073)
Fungal,TRP Channel

>  <Form> (1,073)
free base

>  <CAS> (1,073)
464-49-3

>  <URL> (1,073)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1074

>  <Formula> (1,074)
C16H15N2NaO6S2

>  <MolWeight> (1,074)
418.41987

>  <Cat> (1,074)
S4594

>  <Name> (1,074)
Cephalothin sodium

>  <Synonyms> (1,074)
Cefalotin sodium, Sodium cephalotin

>  <Target> (1,074)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (1,074)
sodium

>  <CAS> (1,074)
58-71-9

>  <URL> (1,074)
http://selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1075

>  <Formula> (1,075)
C23H29ClO4

>  <MolWeight> (1,075)
404.92696

>  <Cat> (1,075)
S4593

>  <Name> (1,075)
Chlormadinone acetate

>  <Synonyms> (1,075)
Gestafortin

>  <Target> (1,075)
5-alpha Reductase,Androgen Receptor

>  <Form> (1,075)
free base

>  <CAS> (1,075)
302-22-7

>  <URL> (1,075)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
Terpin (hydrate).cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,076)
1076

>  <Formula> (1,076)
C10H22O3

>  <MolWeight> (1,076)
190.27988

>  <Cat> (1,076)
S4577

>  <Name> (1,076)
Terpin hydrate

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Others

>  <Form> (1,076)
free base

>  <CAS> (1,076)
2451-01-6

>  <URL> (1,076)
http://selleckchem.com/products/terpin-hydrate.html

$$$$
Xylitol.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1077

>  <Formula> (1,077)
C5H12O5

>  <MolWeight> (1,077)
152.14578

>  <Cat> (1,077)
S4546

>  <Name> (1,077)
Xylitol

>  <Synonyms> (1,077)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,077)
Autophagy

>  <Form> (1,077)
free base

>  <CAS> (1,077)
87-99-0

>  <URL> (1,077)
http://selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1078

>  <Formula> (1,078)
C3H7NO2

>  <MolWeight> (1,078)
89.09318

>  <Cat> (1,078)
S4544

>  <Name> (1,078)
Urethane

>  <Synonyms> (1,078)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,078)
Bacterial

>  <Form> (1,078)
free base

>  <CAS> (1,078)
51-79-6

>  <URL> (1,078)
http://selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/04022413422D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1079

>  <Formula> (1,079)
C36H42ClN3O6

>  <MolWeight> (1,079)
648.18818

>  <Cat> (1,079)
S4597

>  <Name> (1,079)
Lercanidipine hydrochloride

>  <Synonyms> (1,079)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,079)
Calcium Channel

>  <Form> (1,079)
hydrochloride

>  <CAS> (1,079)
132866-11-6

>  <URL> (1,079)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4596 Cefixime.cdx
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1080

>  <Formula> (1,080)
C16H15N5O7S2

>  <MolWeight> (1,080)
453.4496

>  <Cat> (1,080)
S4596

>  <Name> (1,080)
Cefixime

>  <Synonyms> (1,080)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,080)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,080)
free base

>  <CAS> (1,080)
79350-37-1

>  <URL> (1,080)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1081

>  <Formula> (1,081)
C14H13N8NaO4S3

>  <MolWeight> (1,081)
476.48899

>  <Cat> (1,081)
S4595

>  <Name> (1,081)
Cefazolin Sodium

>  <Synonyms> (1,081)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,081)
Antibiotics,Bacterial

>  <Form> (1,081)
sodium

>  <CAS> (1,081)
27164-46-1

>  <URL> (1,081)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1082

>  <Formula> (1,082)
C9H6N2O3

>  <MolWeight> (1,082)
190.15554

>  <Cat> (1,082)
S4591

>  <Name> (1,082)
Nitroxoline

>  <Synonyms> (1,082)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (1,082)
Cathepsin B,Cysteine Protease

>  <Form> (1,082)
free base

>  <CAS> (1,082)
4008-48-4

>  <URL> (1,082)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1083

>  <Formula> (1,083)
C6H10N4

>  <MolWeight> (1,083)
138.1704

>  <Cat> (1,083)
S4587

>  <Name> (1,083)
Pentylenetetrazol

>  <Synonyms> (1,083)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,083)
GABA Receptor

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
54-95-5

>  <URL> (1,083)
http://selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1084

>  <Formula> (1,084)
C13H13N3O5S2

>  <MolWeight> (1,084)
355.38942

>  <Cat> (1,084)
S4585

>  <Name> (1,084)
Succinylsulfathiazole

>  <Synonyms> (1,084)
Succinylsulphathiazole

>  <Target> (1,084)
Antibiotics

>  <Form> (1,084)
free base

>  <CAS> (1,084)
116-43-8

>  <URL> (1,084)
http://selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1085

>  <Formula> (1,085)
C11H14O3

>  <MolWeight> (1,085)
194.22706

>  <Cat> (1,085)
S4584

>  <Name> (1,085)
Butylparaben

>  <Synonyms> (1,085)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,085)
Fungal

>  <Form> (1,085)
free base

>  <CAS> (1,085)
94-26-8

>  <URL> (1,085)
http://selleckchem.com/products/butylparaben.html

$$$$
S4583 Butamben.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1086

>  <Formula> (1,086)
C11H15NO2

>  <MolWeight> (1,086)
193.2423

>  <Cat> (1,086)
S4583

>  <Name> (1,086)
Butamben

>  <Synonyms> (1,086)
Butyl 4-aminobenzoate

>  <Target> (1,086)
Potassium Channel

>  <Form> (1,086)
free base

>  <CAS> (1,086)
94-25-7

>  <URL> (1,086)
http://selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1087

>  <Formula> (1,087)
C13H12N2O3S

>  <MolWeight> (1,087)
276.31098

>  <Cat> (1,087)
S4576

>  <Name> (1,087)
Sulfabenzamide

>  <Synonyms> (1,087)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,087)
Bacterial

>  <Form> (1,087)
free base

>  <CAS> (1,087)
127-71-9

>  <URL> (1,087)
http://selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,088)
1088

>  <Formula> (1,088)
C16H15N4NaO8S

>  <MolWeight> (1,088)
446.36707

>  <Cat> (1,088)
S4620

>  <Name> (1,088)
Cefuroxime sodium

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
¦Â-lactamase

>  <Form> (1,088)
sodium

>  <CAS> (1,088)
56238-63-2

>  <URL> (1,088)
http://selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1089

>  <Formula> (1,089)
C20H27ClN2O4

>  <MolWeight> (1,089)
394.89238

>  <Cat> (1,089)
S4619

>  <Name> (1,089)
Itopride hydrochloride

>  <Synonyms> (1,089)
Ganaton, HSR803

>  <Target> (1,089)
AChR

>  <Form> (1,089)
hydrochloride

>  <CAS> (1,089)
122892-31-3

>  <URL> (1,089)
http://selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/04022413422D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1090

>  <Formula> (1,090)
C20H28Cl3N3O3

>  <MolWeight> (1,090)
464.81362

>  <Cat> (1,090)
S4589

>  <Name> (1,090)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (1,090)
dihydrochloride dihydrate

>  <CAS> (1,090)
6398-98-7

>  <URL> (1,090)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1091

>  <Formula> (1,091)
C19H21N3O

>  <MolWeight> (1,091)
307.38954

>  <Cat> (1,091)
S4625

>  <Name> (1,091)
Alcaftadine

>  <Synonyms> (1,091)
Lastacaft, R89674

>  <Target> (1,091)
Histamine Receptor

>  <Form> (1,091)
free base

>  <CAS> (1,091)
147084-10-4

>  <URL> (1,091)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1092

>  <Formula> (1,092)
C8H7ClN2O2S

>  <MolWeight> (1,092)
230.67138

>  <Cat> (1,092)
S4630

>  <Name> (1,092)
Diazoxide

>  <Synonyms> (1,092)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,092)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,092)
free base

>  <CAS> (1,092)
364-98-7

>  <URL> (1,092)
http://selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1093

>  <Formula> (1,093)
C23H21ClO3

>  <MolWeight> (1,093)
380.86404

>  <Cat> (1,093)
S4629

>  <Name> (1,093)
Chlorotrianisene

>  <Synonyms> (1,093)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,093)
Estrogen/progestogen Receptor

>  <Form> (1,093)
free base

>  <CAS> (1,093)
569-57-3

>  <URL> (1,093)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,094)
1094

>  <Formula> (1,094)
C23H20N2O3S

>  <MolWeight> (1,094)
404.4815

>  <Cat> (1,094)
S4628

>  <Name> (1,094)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,094)
G-28315, NSC 75925

>  <Target> (1,094)
COX

>  <Form> (1,094)
free base

>  <CAS> (1,094)
57-96-5

>  <URL> (1,094)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/04022413422D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1095

>  <Formula> (1,095)
C7H11NO2

>  <MolWeight> (1,095)
141.16774

>  <Cat> (1,095)
S4626

>  <Name> (1,095)
Ethosuximide

>  <Synonyms> (1,095)
Zarontin

>  <Target> (1,095)
Calcium Channel

>  <Form> (1,095)
free base

>  <CAS> (1,095)
77-67-8

>  <URL> (1,095)
http://selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,096)
1096

>  <Formula> (1,096)
C17H20ClNO6S

>  <MolWeight> (1,096)
401.8618

>  <Cat> (1,096)
S4618

>  <Name> (1,096)
Fenoldopam mesylate

>  <Synonyms> (1,096)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,096)
Dopamine Receptor

>  <Form> (1,096)
mesylate

>  <CAS> (1,096)
67227-57-0

>  <URL> (1,096)
http://selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1097

>  <Formula> (1,097)
C17H14BrN3O2S

>  <MolWeight> (1,097)
404.28096

>  <Cat> (1,097)
S4640

>  <Name> (1,097)
Lesinurad

>  <Synonyms> (1,097)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,097)
OAT

>  <Form> (1,097)
free base

>  <CAS> (1,097)
878672-00-5

>  <URL> (1,097)
http://selleckchem.com/products/lesinurad.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,098)
1098

>  <Formula> (1,098)
C42H50Cl2N2O3

>  <MolWeight> (1,098)
701.764

>  <Cat> (1,098)
S4635

>  <Name> (1,098)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (1,098)
Periactin hydrochloride, Peritol

>  <Target> (1,098)
5-HT Receptor,SETD

>  <Form> (1,098)
hydrochloride sesquihydrate

>  <CAS> (1,098)
41354-29-4

>  <URL> (1,098)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4612 Dapson.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1099

>  <Formula> (1,099)
C12H12N2O2S

>  <MolWeight> (1,099)
248.30088

>  <Cat> (1,099)
S4612

>  <Name> (1,099)
Dapson

>  <Synonyms> (1,099)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (1,099)
Antibiotics

>  <Form> (1,099)
free base

>  <CAS> (1,099)
80-08-0

>  <URL> (1,099)
http://selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1100

>  <Formula> (1,100)
C16H13N3O3

>  <MolWeight> (1,100)
295.29272

>  <Cat> (1,100)
S4610

>  <Name> (1,100)
Mebendazole

>  <Synonyms> (1,100)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,100)
Parasite

>  <Form> (1,100)
free base

>  <CAS> (1,100)
31431-39-7

>  <URL> (1,100)
http://selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,101)
1101

>  <Formula> (1,101)
C18H20FN3O4R

>  <MolWeight> (1,101)
361.3675032

>  <Cat> (1,101)
S4604

>  <Name> (1,101)
Levofloxacin hydrate

>  <Synonyms> (1,101)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (1,101)
Topoisomerase

>  <Form> (1,101)
hydrate

>  <CAS> (1,101)
138199-71-0

>  <URL> (1,101)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1102

>  <Formula> (1,102)
C7H6O5

>  <MolWeight> (1,102)
170.11954

>  <Cat> (1,102)
S4603

>  <Name> (1,102)
Gallic acid

>  <Synonyms> (1,102)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,102)
ROS

>  <Form> (1,102)
free base

>  <CAS> (1,102)
149-91-7

>  <URL> (1,102)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1103

>  <Formula> (1,103)
C13H8F2O3

>  <MolWeight> (1,103)
250.1976264

>  <Cat> (1,103)
S4609

>  <Name> (1,103)
Diflunisal

>  <Synonyms> (1,103)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (1,103)
COX

>  <Form> (1,103)
free base

>  <CAS> (1,103)
22494-42-4

>  <URL> (1,103)
http://selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
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M  END
>  <Mol_ID> (1,104)
1104

>  <Formula> (1,104)
C22H30O

>  <MolWeight> (1,104)
310.473

>  <Cat> (1,104)
S4638

>  <Name> (1,104)
Desogestrel

>  <Synonyms> (1,104)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,104)
Estrogen/progestogen Receptor

>  <Form> (1,104)
free base

>  <CAS> (1,104)
54024-22-5

>  <URL> (1,104)
http://selleckchem.com/products/desogestrel.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/04022413422D

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  3  7  1  0  0  0  0
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  6  7  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C6H9NO6

>  <MolWeight> (1,105)
191.13876

>  <Cat> (1,105)
S4633

>  <Name> (1,105)
Isosorbide Mononitrate

>  <Synonyms> (1,105)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,105)
Others

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
16051-77-7

>  <URL> (1,105)
http://selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
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  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
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 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
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 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C19H18N2O4S

>  <MolWeight> (1,106)
370.42222

>  <Cat> (1,106)
S4656

>  <Name> (1,106)
Parecoxib

>  <Synonyms> (1,106)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,106)
COX

>  <Form> (1,106)
free base

>  <CAS> (1,106)
198470-84-7

>  <URL> (1,106)
http://selleckchem.com/products/parecoxib.html

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8737    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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  6 13  1  0  0  0  0
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 14 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C14H12O6S

>  <MolWeight> (1,107)
308.30648

>  <Cat> (1,107)
S4652

>  <Name> (1,107)
Sulisobenzone

>  <Synonyms> (1,107)
Benzophenone-4, Sungard

>  <Target> (1,107)
Others

>  <Form> (1,107)
free base

>  <CAS> (1,107)
4065-45-6

>  <URL> (1,107)
http://selleckchem.com/products/sulisobenzone.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/04022413422D

 69 74  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
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 42 36  1  0  0  0  0
 41 43  1  1  0  0  0
 42 44  2  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 48  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  2  0  0  0  0
 45 55  1  0  0  0  0
 35 56  1  6  0  0  0
 43 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C32H35ClN18O10S6

>  <MolWeight> (1,108)
1059.5779

>  <Cat> (1,108)
S4647

>  <Name> (1,108)
Cefmenoxime hydrochloride

>  <Synonyms> (1,108)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,108)
Antibiotics,Bacterial

>  <Form> (1,108)
hydrochloride

>  <CAS> (1,108)
75738-58-8

>  <URL> (1,108)
http://selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/04022413422D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C20H37NaO7S

>  <MolWeight> (1,109)
444.55835

>  <Cat> (1,109)
S4588

>  <Name> (1,109)
Docusate Sodium

>  <Synonyms> (1,109)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,109)
Opioid Receptor

>  <Form> (1,109)
sodium salt

>  <CAS> (1,109)
577-11-7

>  <URL> (1,109)
http://selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1110

>  <Formula> (1,110)
C17H16N2O3

>  <MolWeight> (1,110)
296.32054

>  <Cat> (1,110)
S4657

>  <Name> (1,110)
Eslicarbazepine Acetate

>  <Synonyms> (1,110)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,110)
BACE,Sodium Channel

>  <Form> (1,110)
free base

>  <CAS> (1,110)
236395-14-5

>  <URL> (1,110)
http://selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1111

>  <Formula> (1,111)
C14H16N2

>  <MolWeight> (1,111)
212.29024

>  <Cat> (1,111)
S4650

>  <Name> (1,111)
Atipamezole

>  <Synonyms> (1,111)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,111)
Adrenergic Receptor

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
104054-27-5

>  <URL> (1,111)
http://selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1112

>  <Formula> (1,112)
C14H17ClN2

>  <MolWeight> (1,112)
248.75118

>  <Cat> (1,112)
S4649

>  <Name> (1,112)
Atipamezole hydrochloride

>  <Synonyms> (1,112)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,112)
Adrenergic Receptor

>  <Form> (1,112)
hydrochloride

>  <CAS> (1,112)
104075-48-1

>  <URL> (1,112)
http://selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6 12  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1113

>  <Formula> (1,113)
C21H28BrNO3

>  <MolWeight> (1,113)
422.35592

>  <Cat> (1,113)
S4623

>  <Name> (1,113)
Methylbenactyzine Bromide

>  <Synonyms> (1,113)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,113)
AChR

>  <Form> (1,113)
bromide

>  <CAS> (1,113)
3166-62-9

>  <URL> (1,113)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1114

>  <Formula> (1,114)
C17H16FN6O6P

>  <MolWeight> (1,114)
450.3177042

>  <Cat> (1,114)
S4641

>  <Name> (1,114)
Tedizolid Phosphate

>  <Synonyms> (1,114)
TR-701FA

>  <Target> (1,114)
Antibiotics

>  <Form> (1,114)
free base

>  <CAS> (1,114)
856867-55-5

>  <URL> (1,114)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1115

>  <Formula> (1,115)
C10H9N4NaO2S

>  <MolWeight> (1,115)
272.25883

>  <Cat> (1,115)
S4634

>  <Name> (1,115)
Sodium sulfadiazine

>  <Synonyms> (1,115)
Sulfadiazin-natrium

>  <Target> (1,115)
Bacterial

>  <Form> (1,115)
Sodium salt

>  <CAS> (1,115)
547-32-0

>  <URL> (1,115)
http://selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1116

>  <Formula> (1,116)
C2H5NO2

>  <MolWeight> (1,116)
75.0666

>  <Cat> (1,116)
S4602

>  <Name> (1,116)
Acetohydroxamic acid

>  <Synonyms> (1,116)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat,AHA

>  <Target> (1,116)
Bacterial

>  <Form> (1,116)
free base

>  <CAS> (1,116)
546-88-3

>  <URL> (1,116)
http://selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1117

>  <Formula> (1,117)
C12H7Cl3O2

>  <MolWeight> (1,117)
289.54178

>  <Cat> (1,117)
S4541

>  <Name> (1,117)
Triclosan

>  <Synonyms> (1,117)
Irgasan, Cloxifenolum

>  <Target> (1,117)
Bacterial

>  <Form> (1,117)
free base

>  <CAS> (1,117)
3380-34-5

>  <URL> (1,117)
http://selleckchem.com/products/triclosan.html

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1118

>  <Formula> (1,118)
C24H34O5

>  <MolWeight> (1,118)
402.52376

>  <Cat> (1,118)
S4562

>  <Name> (1,118)
Dehydrocholic acid

>  <Synonyms> (1,118)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,118)
Others

>  <Form> (1,118)
free base

>  <CAS> (1,118)
81-23-2

>  <URL> (1,118)
http://selleckchem.com/products/dehydrocholic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1119

>  <Formula> (1,119)
C9H16O4

>  <MolWeight> (1,119)
188.22094

>  <Cat> (1,119)
S4550

>  <Name> (1,119)
Azelaic acid

>  <Synonyms> (1,119)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,119)
Bacterial

>  <Form> (1,119)
free base

>  <CAS> (1,119)
123-99-9

>  <URL> (1,119)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1120

>  <Formula> (1,120)
C14H12O4

>  <MolWeight> (1,120)
244.24268

>  <Cat> (1,120)
S4607

>  <Name> (1,120)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (1,120)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,120)
Others

>  <Form> (1,120)
free base

>  <CAS> (1,120)
131-53-3

>  <URL> (1,120)
http://selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
S4679 Terazosin.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1121

>  <Formula> (1,121)
C19H26ClN5O4

>  <MolWeight> (1,121)
423.89384

>  <Cat> (1,121)
S4679

>  <Name> (1,121)
Terazosin HCl

>  <Synonyms> (1,121)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,121)
Adrenergic Receptor

>  <Form> (1,121)
hydrochloride

>  <CAS> (1,121)
63074-08-8

>  <URL> (1,121)
http://selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1381    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    3.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1122

>  <Formula> (1,122)
C27H40O4

>  <MolWeight> (1,122)
428.6041

>  <Cat> (1,122)
S4674

>  <Name> (1,122)
Hydroxyprogesterone caproate

>  <Synonyms> (1,122)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,122)
Estrogen/progestogen Receptor

>  <Form> (1,122)
free base

>  <CAS> (1,122)
630-56-8

>  <URL> (1,122)
http://selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5104    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    8.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    9.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885   10.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 13  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 23  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C23H34N6O7S2

>  <MolWeight> (1,123)
570.68206

>  <Cat> (1,123)
S4683

>  <Name> (1,123)
Sildenafil Mesylate

>  <Synonyms> (1,123)
UK-92480 Mesylate

>  <Target> (1,123)
PDE

>  <Form> (1,123)
Mesylate

>  <CAS> (1,123)
1308285-21-3

>  <URL> (1,123)
http://selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1124

>  <Formula> (1,124)
C9H10Cl3N3O

>  <MolWeight> (1,124)
282.5542

>  <Cat> (1,124)
S4693

>  <Name> (1,124)
Guanfacine Hydrochloride

>  <Synonyms> (1,124)
Guanfacine, Tenex, Intuniv

>  <Target> (1,124)
Adrenergic Receptor

>  <Form> (1,124)
hydrochloride

>  <CAS> (1,124)
29110-48-3

>  <URL> (1,124)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4691 Oxybenzone.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1125

>  <Formula> (1,125)
C14H12O3

>  <MolWeight> (1,125)
228.24328

>  <Cat> (1,125)
S4691

>  <Name> (1,125)
Oxybenzone

>  <Synonyms> (1,125)
Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,125)
Others

>  <Form> (1,125)
free base

>  <CAS> (1,125)
131-57-7

>  <URL> (1,125)
http://selleckchem.com/products/oxybenzone.html

$$$$

csChFnd80/04022413422D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1126

>  <Formula> (1,126)
C20H29N2NaO11S

>  <MolWeight> (1,126)
528.50583

>  <Cat> (1,126)
S4666

>  <Name> (1,126)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,126)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,126)
Serine Protease

>  <Form> (1,126)
sodium salt

>  <CAS> (1,126)
201677-61-4

>  <URL> (1,126)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4664 Molsidomine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1127

>  <Formula> (1,127)
C9H14N4O4

>  <MolWeight> (1,127)
242.23186

>  <Cat> (1,127)
S4664

>  <Name> (1,127)
Molsidomine

>  <Synonyms> (1,127)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,127)
Others

>  <Form> (1,127)
inner salt

>  <CAS> (1,127)
25717-80-0

>  <URL> (1,127)
http://selleckchem.com/products/molsidomine.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1128

>  <Formula> (1,128)
C20H26ClNO2S2

>  <MolWeight> (1,128)
412.00894

>  <Cat> (1,128)
S4661

>  <Name> (1,128)
Tiagabine hydrochloride

>  <Synonyms> (1,128)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,128)
GABA Receptor

>  <Form> (1,128)
hydrochloride

>  <CAS> (1,128)
145821-59-6

>  <URL> (1,128)
http://selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1129

>  <Formula> (1,129)
C19H28BrNO3

>  <MolWeight> (1,129)
398.33452

>  <Cat> (1,129)
S4660

>  <Name> (1,129)
Glycopyrrolate

>  <Synonyms> (1,129)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,129)
AChR

>  <Form> (1,129)
bromide

>  <CAS> (1,129)
596-51-0

>  <URL> (1,129)
http://selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,130)
1130

>  <Formula> (1,130)
C20H26N2O2

>  <MolWeight> (1,130)
326.43264

>  <Cat> (1,130)
S4658

>  <Name> (1,130)
Hydroquinidine

>  <Synonyms> (1,130)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,130)
Others

>  <Form> (1,130)
free base

>  <CAS> (1,130)
1435-55-8

>  <URL> (1,130)
http://selleckchem.com/products/hydroquinidine.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1131

>  <Formula> (1,131)
C15H23N3O4S

>  <MolWeight> (1,131)
341.42582

>  <Cat> (1,131)
S4655

>  <Name> (1,131)
Sulpiride

>  <Synonyms> (1,131)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,131)
Dopamine Receptor

>  <Form> (1,131)
free base

>  <CAS> (1,131)
15676-16-1

>  <URL> (1,131)
http://selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1132

>  <Formula> (1,132)
C18H15ClN2O2S

>  <MolWeight> (1,132)
358.8419

>  <Cat> (1,132)
S4651

>  <Name> (1,132)
Etoricoxib

>  <Synonyms> (1,132)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,132)
COX

>  <Form> (1,132)
free base

>  <CAS> (1,132)
202409-33-4

>  <URL> (1,132)
http://selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,133)
1133

>  <Formula> (1,133)
C14H9N4NaO5R

>  <MolWeight> (1,133)
336.23483

>  <Cat> (1,133)
S4648

>  <Name> (1,133)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,133)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,133)
Calcium Channel

>  <Form> (1,133)
Sodium salt hemiheptahydrate

>  <CAS> (1,133)
24868-20-0

>  <URL> (1,133)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/04022413422D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,134)
1134

>  <Formula> (1,134)
C32H44O7

>  <MolWeight> (1,134)
540.68756

>  <Cat> (1,134)
S4646

>  <Name> (1,134)
Ciclesonide

>  <Synonyms> (1,134)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,134)
COVID-19,Glucocorticoid Receptor

>  <Form> (1,134)
free base

>  <CAS> (1,134)
126544-47-6

>  <URL> (1,134)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/04022413422D

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    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1135

>  <Formula> (1,135)
C20H21ClFNO3S

>  <MolWeight> (1,135)
409.9020432

>  <Cat> (1,135)
S4637

>  <Name> (1,135)
Prasugrel Hydrochloride

>  <Synonyms> (1,135)
Prasugrel HCl, LY640315,PCR 4099 Hydrochloride

>  <Target> (1,135)
P2 Receptor

>  <Form> (1,135)
hydrochloride

>  <CAS> (1,135)
389574-19-0

>  <URL> (1,135)
http://selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/04022413422D

 48 48  0  0  0  0  0  0  0  0999 V2000
   13.6746    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,136)
1136

>  <Formula> (1,136)
C22H34N6O16S4

>  <MolWeight> (1,136)
766.79596

>  <Cat> (1,136)
S4515

>  <Name> (1,136)
Ademetionine disulfate tosylate

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Anti-infection

>  <Form> (1,136)
disulfate tosylate

>  <CAS> (1,136)
97540-22-2

>  <URL> (1,136)
http://selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/04022413422D

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  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1137

>  <Formula> (1,137)
C15H18O3

>  <MolWeight> (1,137)
246.30162

>  <Cat> (1,137)
S4682

>  <Name> (1,137)
Loxoprofen

>  <Synonyms> (1,137)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,137)
Immunology & Inflammation related

>  <Form> (1,137)
free base

>  <CAS> (1,137)
68767-14-6

>  <URL> (1,137)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1138

>  <Formula> (1,138)
C18H20N3NaO3S

>  <MolWeight> (1,138)
381.42447

>  <Cat> (1,138)
S4665

>  <Name> (1,138)
Rabeprazole sodium

>  <Synonyms> (1,138)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,138)
Proton Pump

>  <Form> (1,138)
sodium salt

>  <CAS> (1,138)
117976-90-6

>  <URL> (1,138)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/04022413422D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1139

>  <Formula> (1,139)
C31H47NaO6

>  <MolWeight> (1,139)
538.69105

>  <Cat> (1,139)
S4663

>  <Name> (1,139)
Fusidate Sodium

>  <Synonyms> (1,139)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,139)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,139)
sodium salt

>  <CAS> (1,139)
751-94-0

>  <URL> (1,139)
http://selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1140

>  <Formula> (1,140)
C9H5ClINO

>  <MolWeight> (1,140)
305.49957

>  <Cat> (1,140)
S4601

>  <Name> (1,140)
Clioquinol

>  <Synonyms> (1,140)
Iodochlorhydroxyquin, Chinoform

>  <Target> (1,140)
Fungal

>  <Form> (1,140)
free base

>  <CAS> (1,140)
130-26-7

>  <URL> (1,140)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
1141

>  <Formula> (1,141)
C14H9ClF3NO2

>  <MolWeight> (1,141)
315.6749696

>  <Cat> (1,141)
S4685

>  <Name> (1,141)
Efavirenz

>  <Synonyms> (1,141)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,141)
Reverse Transcriptase

>  <Form> (1,141)
free base

>  <CAS> (1,141)
154598-52-4

>  <URL> (1,141)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,142)
1142

>  <Formula> (1,142)
C20H23ClN2O5

>  <MolWeight> (1,142)
406.86002

>  <Cat> (1,142)
S4696

>  <Name> (1,142)
CarbinoxaMine Maleate

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Histamine Receptor

>  <Form> (1,142)
maleate

>  <CAS> (1,142)
3505-38-2

>  <URL> (1,142)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1143

>  <Formula> (1,143)
C9H12ClNO2

>  <MolWeight> (1,143)
201.65008

>  <Cat> (1,143)
S4669

>  <Name> (1,143)
Benzocaine hydrochloride

>  <Synonyms> (1,143)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,143)
Sodium Channel

>  <Form> (1,143)
hydrochloride

>  <CAS> (1,143)
23239-88-5

>  <URL> (1,143)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1144

>  <Formula> (1,144)
C14H23ClN2O

>  <MolWeight> (1,144)
270.79822

>  <Cat> (1,144)
S4667

>  <Name> (1,144)
Lidocaine hydrochloride

>  <Synonyms> (1,144)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,144)
EGFR

>  <Form> (1,144)
hydrochloride

>  <CAS> (1,144)
73-78-9

>  <URL> (1,144)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1145

>  <Formula> (1,145)
C19H27NO3

>  <MolWeight> (1,145)
317.42258

>  <Cat> (1,145)
S1789

>  <Name> (1,145)
Tetrabenazine (Xenazine)

>  <Synonyms> (1,145)
Xenazine,Ro 1-9569

>  <Target> (1,145)
Dopamine Receptor

>  <Form> (1,145)
free base

>  <CAS> (1,145)
58-46-8

>  <URL> (1,145)
http://selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,146)
1146

>  <Formula> (1,146)
C24H40O4

>  <MolWeight> (1,146)
392.572

>  <Cat> (1,146)
S4689

>  <Name> (1,146)
Deoxycholic acid

>  <Synonyms> (1,146)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,146)
GPCR19

>  <Form> (1,146)
free base

>  <CAS> (1,146)
83-44-3

>  <URL> (1,146)
http://selleckchem.com/products/deoxycholic-acid.html

$$$$
Atazanavir.cdx
csChFnd80/04022413422D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 11 25  1  1  0  0  0
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 27 29  2  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (1,147)
1147

>  <Formula> (1,147)
C38H52N6O7

>  <MolWeight> (1,147)
704.85548

>  <Cat> (1,147)
S4662

>  <Name> (1,147)
Atazanavir

>  <Synonyms> (1,147)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,147)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (1,147)
free base

>  <CAS> (1,147)
198904-31-3

>  <URL> (1,147)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
Tazobactam.cdx
csChFnd80/04022413422D

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  1  5  1  0  0  0  0
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  2  8  1  1  0  0  0
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  3 13  1  6  0  0  0
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  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,148)
1148

>  <Formula> (1,148)
C10H12N4O5S

>  <MolWeight> (1,148)
300.29108

>  <Cat> (1,148)
S3077

>  <Name> (1,148)
Tazobactam

>  <Synonyms> (1,148)
Tazobactam acid, Tazobactamum

>  <Target> (1,148)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (1,148)
free base

>  <CAS> (1,148)
89786-04-9

>  <URL> (1,148)
http://selleckchem.com/products/tazobactam.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/04022413422D

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  3  8  1  0  0  0  0
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,149)
1149

>  <Formula> (1,149)
C22H28O2

>  <MolWeight> (1,149)
324.45652

>  <Cat> (1,149)
S4673

>  <Name> (1,149)
Etonogestrel

>  <Synonyms> (1,149)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,149)
Estrogen/progestogen Receptor

>  <Form> (1,149)
free base

>  <CAS> (1,149)
54048-10-1

>  <URL> (1,149)
http://selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,150)
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>  <Name> (1,150)
Escin

>  <Synonyms> (1,150)
Aescin

>  <Target> (1,150)
Immunology & Inflammation related

>  <Form> (1,150)
free base

>  <CAS> (1,150)
6805-41-0

>  <URL> (1,150)
http://selleckchem.com/products/escin.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C26H28N2

>  <MolWeight> (1,151)
368.51392

>  <Cat> (1,151)
S4727

>  <Name> (1,151)
Cinnarizine

>  <Synonyms> (1,151)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (1,151)
Calcium Channel

>  <Form> (1,151)
free base

>  <CAS> (1,151)
298-57-7

>  <URL> (1,151)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C34H24N6Na4O14S4

>  <MolWeight> (1,152)
960.80524

>  <Cat> (1,152)
S4716

>  <Name> (1,152)
Evans Blue

>  <Synonyms> (1,152)
Direct Blue 53,C.I.23860

>  <Target> (1,152)
GluR

>  <Form> (1,152)
sodium salt

>  <CAS> (1,152)
314-13-6

>  <URL> (1,152)
http://selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04022413422D

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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C9H6O4

>  <MolWeight> (1,153)
178.14154

>  <Cat> (1,153)
S4711

>  <Name> (1,153)
Esculetin

>  <Synonyms> (1,153)
Cichorigenin, Aesculetin

>  <Target> (1,153)
Lipoxygenase

>  <Form> (1,153)
free base

>  <CAS> (1,153)
305-01-1

>  <URL> (1,153)
http://selleckchem.com/products/esculetin.html

$$$$
S4717 Isatin.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1154

>  <Formula> (1,154)
C8H5NO2

>  <MolWeight> (1,154)
147.1308

>  <Cat> (1,154)
S4717

>  <Name> (1,154)
Isatin

>  <Synonyms> (1,154)
2,3-Indolinedione

>  <Target> (1,154)
MAO

>  <Form> (1,154)
free base

>  <CAS> (1,154)
91-56-5

>  <URL> (1,154)
http://selleckchem.com/products/isatin.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/04022413422D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1155

>  <Formula> (1,155)
C7H16INO2

>  <MolWeight> (1,155)
273.11191

>  <Cat> (1,155)
S4718

>  <Name> (1,155)
Acetylcholine iodide

>  <Synonyms> (1,155)
Acetylcolina

>  <Target> (1,155)
AChR

>  <Form> (1,155)
iodide salt

>  <CAS> (1,155)
2260-50-6

>  <URL> (1,155)
http://selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,156)
1156

>  <Formula> (1,156)
C10H20O

>  <MolWeight> (1,156)
156.2652

>  <Cat> (1,156)
S4714

>  <Name> (1,156)
(-)-Menthol

>  <Synonyms> (1,156)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (1,156)
TRP Channel

>  <Form> (1,156)
free base

>  <CAS> (1,156)
2216-51-5

>  <URL> (1,156)
http://selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1157

>  <Formula> (1,157)
C23H30O3

>  <MolWeight> (1,157)
354.4825

>  <Cat> (1,157)
S4699

>  <Name> (1,157)
Etretinate

>  <Synonyms> (1,157)
Tegison, Ethyl etrinoate, Retinoid, Etretinato,Ro 10-9359

>  <Target> (1,157)
Retinoid Receptor

>  <Form> (1,157)
free base

>  <CAS> (1,157)
54350-48-0

>  <URL> (1,157)
http://selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1158

>  <Formula> (1,158)
C12H24O2

>  <MolWeight> (1,158)
200.31776

>  <Cat> (1,158)
S4726

>  <Name> (1,158)
Lauric Acid

>  <Synonyms> (1,158)
dodecanoic acid, N-Dodecanoic acid, Dodecylic acid

>  <Target> (1,158)
Anti-infection

>  <Form> (1,158)
free base

>  <CAS> (1,158)
143-07-7

>  <URL> (1,158)
http://selleckchem.com/products/lauric-acid.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1159

>  <Formula> (1,159)
C6H7NO2S

>  <MolWeight> (1,159)
157.19028

>  <Cat> (1,159)
S4725

>  <Name> (1,159)
Benzenesulfonamide

>  <Synonyms> (1,159)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (1,159)
Carbonic Anhydrase

>  <Form> (1,159)
free base

>  <CAS> (1,159)
98-10-2

>  <URL> (1,159)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1160

>  <Formula> (1,160)
C16H15F2N3O4S

>  <MolWeight> (1,160)
383.3698064

>  <Cat> (1,160)
S2105

>  <Name> (1,160)
Pantoprazole

>  <Synonyms> (1,160)
SKFSKF96022, BY-1023

>  <Target> (1,160)
ATPase,Proton Pump

>  <Form> (1,160)
free base

>  <CAS> (1,160)
102625-70-7

>  <URL> (1,160)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C6H12O5

>  <MolWeight> (1,161)
164.15648

>  <Cat> (1,161)
S4701

>  <Name> (1,161)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (1,161)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (1,161)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (1,161)
free base

>  <CAS> (1,161)
154-17-6

>  <URL> (1,161)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C15H14O6

>  <MolWeight> (1,162)
290.26806

>  <Cat> (1,162)
S4723

>  <Name> (1,162)
(-)Epicatechin

>  <Synonyms> (1,162)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,162)
Antioxidant

>  <Form> (1,162)
free base

>  <CAS> (1,162)
490-46-0

>  <URL> (1,162)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C21H26ClN3OS

>  <MolWeight> (1,163)
403.96864

>  <Cat> (1,163)
S4731

>  <Name> (1,163)
Perphenazine

>  <Synonyms> (1,163)
Perphenazin, Trilafon, Etaperazine

>  <Target> (1,163)
Dopamine Receptor

>  <Form> (1,163)
free base

>  <CAS> (1,163)
58-39-9

>  <URL> (1,163)
http://selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1164

>  <Formula> (1,164)
C28H32ClN3O8S

>  <MolWeight> (1,164)
606.08698

>  <Cat> (1,164)
S4631

>  <Name> (1,164)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,164)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,164)
Dopamine Receptor

>  <Form> (1,164)
dimaleate

>  <CAS> (1,164)
84-02-6

>  <URL> (1,164)
http://selleckchem.com/products/prochlorperazine.html

$$$$
MK4827.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1165

>  <Formula> (1,165)
C19H20N4O

>  <MolWeight> (1,165)
320.3883

>  <Cat> (1,165)
S2741

>  <Name> (1,165)
Niraparib (MK-4827)

>  <Target> (1,165)
Apoptosis related,PARP

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
1038915-60-4

>  <URL> (1,165)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04022413422D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1166

>  <Formula> (1,166)
C36H30O16

>  <MolWeight> (1,166)
718.6138

>  <Cat> (1,166)
S4735

>  <Name> (1,166)
Salvianolic acid B

>  <Synonyms> (1,166)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (1,166)
Sirtuin

>  <Form> (1,166)
free base

>  <CAS> (1,166)
121521-90-2

>  <URL> (1,166)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
1167

>  <Formula> (1,167)
C16H20Cl2FN3O2

>  <MolWeight> (1,167)
376.2533032

>  <Cat> (1,167)
S4734

>  <Name> (1,167)
Retigabine 2HCl

>  <Synonyms> (1,167)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,167)
Potassium Channel

>  <Form> (1,167)
dihydrochloride

>  <CAS> (1,167)
150812-13-8

>  <URL> (1,167)
http://selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1168

>  <Formula> (1,168)
C16H18FN3O2

>  <MolWeight> (1,168)
303.3314232

>  <Cat> (1,168)
S4733

>  <Name> (1,168)
Retigabine

>  <Synonyms> (1,168)
D-23129, N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid

>  <Target> (1,168)
Potassium Channel

>  <Form> (1,168)
free base

>  <CAS> (1,168)
150812-12-7

>  <URL> (1,168)
http://selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
1169

>  <Formula> (1,169)
C10H15N5

>  <MolWeight> (1,169)
205.2596

>  <Cat> (1,169)
S4736

>  <Name> (1,169)
Trapidil

>  <Synonyms> (1,169)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,169)
PDGFR

>  <Form> (1,169)
free base

>  <CAS> (1,169)
15421-84-8

>  <URL> (1,169)
http://selleckchem.com/products/trapidil.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04022413422D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1170

>  <Formula> (1,170)
C11H6O3

>  <MolWeight> (1,170)
186.16354

>  <Cat> (1,170)
S4737

>  <Name> (1,170)
Psoralen

>  <Synonyms> (1,170)
Psoralene, Ficusin, Furocoumarin

>  <Target> (1,170)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (1,170)
free base

>  <CAS> (1,170)
66-97-7

>  <URL> (1,170)
http://selleckchem.com/products/psoralen.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1171

>  <Formula> (1,171)
C8H11N2NaO4S

>  <MolWeight> (1,171)
254.23871

>  <Cat> (1,171)
S4750

>  <Name> (1,171)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Antibiotics,Autophagy,Bacterial

>  <Form> (1,171)
sodium salt hyd

>  <CAS> (1,171)
6209-17-2

>  <URL> (1,171)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1172

>  <Formula> (1,172)
C18H24ClN3O3

>  <MolWeight> (1,172)
365.85446

>  <Cat> (1,172)
S4748

>  <Name> (1,172)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
5-HT Receptor

>  <Form> (1,172)
hydrochloride

>  <CAS> (1,172)
103639-04-9

>  <URL> (1,172)
http://selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,173)
1173

>  <Formula> (1,173)
C21H30O4

>  <MolWeight> (1,173)
346.4605

>  <Cat> (1,173)
S4752

>  <Name> (1,173)
Corticosterone (NSC-9705)

>  <Synonyms> (1,173)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,173)
Glucocorticoid Receptor

>  <Form> (1,173)
free base

>  <CAS> (1,173)
50-22-6

>  <URL> (1,173)
http://selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081    8.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1174

>  <Formula> (1,174)
C23H31ClFN3O5

>  <MolWeight> (1,174)
483.9607432

>  <Cat> (1,174)
S4751

>  <Name> (1,174)
Cisapride hydrate

>  <Synonyms> (1,174)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,174)
5-HT Receptor

>  <Form> (1,174)
hydrate

>  <CAS> (1,174)
260779-88-2

>  <URL> (1,174)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1175

>  <Formula> (1,175)
C20H28ClN3O6

>  <MolWeight> (1,175)
441.90582

>  <Cat> (1,175)
S2109

>  <Name> (1,175)
Imidapril HCl

>  <Synonyms> (1,175)
TA-6366

>  <Target> (1,175)
ACE,RAAS

>  <Form> (1,175)
Hydrochloride

>  <CAS> (1,175)
89396-94-1

>  <URL> (1,175)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,176)
1176

>  <Formula> (1,176)
C8H15NOR2

>  <MolWeight> (1,176)
141.2108

>  <Cat> (1,176)
S4678

>  <Name> (1,176)
Povidone iodine

>  <Synonyms> (1,176)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,176)
Anti-infection,Hydrotropic Agents

>  <Form> (1,176)
free base

>  <CAS> (1,176)
25655-41-8

>  <URL> (1,176)
http://selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1177

>  <Formula> (1,177)
C28H30N2O8

>  <MolWeight> (1,177)
522.5464

>  <Cat> (1,177)
S3186

>  <Name> (1,177)
Azatadine dimaleate

>  <Synonyms> (1,177)
SCH10649,Azatadine Maleate

>  <Target> (1,177)
Histamine Receptor

>  <Form> (1,177)
Dimaleate

>  <CAS> (1,177)
3978-86-7

>  <URL> (1,177)
http://selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C15H16ClN3O5S

>  <MolWeight> (1,178)
385.82264

>  <Cat> (1,178)
S1499

>  <Name> (1,178)
Cefaclor

>  <Synonyms> (1,178)
Cefachlor, Cefaclorum

>  <Target> (1,178)
Antibiotics

>  <Form> (1,178)
monohydrate

>  <CAS> (1,178)
70356-03-5

>  <URL> (1,178)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1179

>  <Formula> (1,179)
C30H44O7

>  <MolWeight> (1,179)
516.66616

>  <Cat> (1,179)
S4753

>  <Name> (1,179)
Ganoderic acid A

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Immunology & Inflammation related

>  <Form> (1,179)
free base

>  <CAS> (1,179)
81907-62-2

>  <URL> (1,179)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1180

>  <Formula> (1,180)
C10H12N2O4

>  <MolWeight> (1,180)
224.21328

>  <Cat> (1,180)
S1398

>  <Name> (1,180)
Stavudine (d4T)

>  <Synonyms> (1,180)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (1,180)
Reverse Transcriptase

>  <Form> (1,180)
free base

>  <CAS> (1,180)
3056-17-5

>  <URL> (1,180)
http://selleckchem.com/products/Stavudine.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/04022413422D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1181

>  <Formula> (1,181)
C37H42Cl2N2O6

>  <MolWeight> (1,181)
681.64518

>  <Cat> (1,181)
S3609

>  <Name> (1,181)
Berbamine dihydrochloride

>  <Synonyms> (1,181)
BA, BBM

>  <Target> (1,181)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (1,181)
dihydrochloride

>  <CAS> (1,181)
6078-17-7

>  <URL> (1,181)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1182

>  <Formula> (1,182)
C18H16O8

>  <MolWeight> (1,182)
360.31484

>  <Cat> (1,182)
S3612

>  <Name> (1,182)
Rosmarinic acid

>  <Synonyms> (1,182)
Rosemary acid

>  <Target> (1,182)
Complement System,I¦ÊB/IKK

>  <Form> (1,182)
free base

>  <CAS> (1,182)
20283-92-5

>  <URL> (1,182)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/04022413422D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6598    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9781    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   10.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6043    6.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8012    8.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,183)
1183

>  <Formula> (1,183)
C45H76N2O15

>  <MolWeight> (1,183)
885.08934

>  <Cat> (1,183)
S3618

>  <Name> (1,183)
Acetylspiramycin (ASPM)

>  <Synonyms> (1,183)
Spiramycin II, Foromacidin B

>  <Target> (1,183)
Anti-infection

>  <Form> (1,183)
free base

>  <CAS> (1,183)
24916-51-6

>  <URL> (1,183)
http://selleckchem.com/products/acetylspiramycin.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,184)
1184

>  <Formula> (1,184)
C37H40N2O6

>  <MolWeight> (1,184)
608.7233

>  <Cat> (1,184)
S3606

>  <Name> (1,184)
Fangchinoline

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Reverse Transcriptase

>  <Form> (1,184)
free base

>  <CAS> (1,184)
33889-68-8

>  <URL> (1,184)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,185)
1185

>  <Formula> (1,185)
C6H7NO2

>  <MolWeight> (1,185)
125.12528

>  <Cat> (1,185)
S3692

>  <Name> (1,185)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Cysteine Protease,DUB

>  <Form> (1,185)
free base

>  <CAS> (1,185)
128-53-0

>  <URL> (1,185)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,186)
1186

>  <Formula> (1,186)
C7H11ClN2O2S

>  <MolWeight> (1,186)
222.69244

>  <Cat> (1,186)
S3697

>  <Name> (1,186)
Mafenide hydrochloride

>  <Synonyms> (1,186)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,186)
Carbonic Anhydrase

>  <Form> (1,186)
hydrochloride

>  <CAS> (1,186)
138-37-4

>  <URL> (1,186)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04022413422D

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 14 18  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1187

>  <Formula> (1,187)
C19H22ClN

>  <MolWeight> (1,187)
299.83768

>  <Cat> (1,187)
S3698

>  <Name> (1,187)
Nortriptyline hydrochloride

>  <Synonyms> (1,187)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,187)
Autophagy

>  <Form> (1,187)
hydrochloride

>  <CAS> (1,187)
894-71-3

>  <URL> (1,187)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/04022413422D

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    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1188

>  <Formula> (1,188)
C20H26ClNO3

>  <MolWeight> (1,188)
363.87834

>  <Cat> (1,188)
S3701

>  <Name> (1,188)
Benactyzine hydrochloride

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
AChR

>  <Form> (1,188)
hydrochloride

>  <CAS> (1,188)
57-37-4

>  <URL> (1,188)
http://selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/04022413422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1189

>  <Formula> (1,189)
CH4N2O

>  <MolWeight> (1,189)
60.05526

>  <Cat> (1,189)
S3687

>  <Name> (1,189)
Urea

>  <Synonyms> (1,189)
Carbonyldiamide, Ureophil

>  <Target> (1,189)
Others

>  <Form> (1,189)
free base

>  <CAS> (1,189)
57-13-6

>  <URL> (1,189)
http://selleckchem.com/products/urea.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,190)
1190

>  <Formula> (1,190)
C48H78O19

>  <MolWeight> (1,190)
959.12152

>  <Cat> (1,190)
S3616

>  <Name> (1,190)
Asiaticoside

>  <Synonyms> (1,190)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,190)
ROS

>  <Form> (1,190)
free base

>  <CAS> (1,190)
16830-15-2

>  <URL> (1,190)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,191)
1191

>  <Formula> (1,191)
C42H68N2O16

>  <MolWeight> (1,191)
856.99312

>  <Cat> (1,191)
S3622

>  <Name> (1,191)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
Immunology & Inflammation related

>  <Form> (1,191)
ammonium salt

>  <CAS> (1,191)
79165-06-3

>  <URL> (1,191)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,192)
1192

>  <Formula> (1,192)
C37H40N2O6

>  <MolWeight> (1,192)
608.7233

>  <Cat> (1,192)
S3611

>  <Name> (1,192)
(+)-Fangchinoline

>  <Synonyms> (1,192)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,192)
Others

>  <Form> (1,192)
free base

>  <CAS> (1,192)
436-77-1

>  <URL> (1,192)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,193)
1193

>  <Formula> (1,193)
C15H18O2

>  <MolWeight> (1,193)
230.30222

>  <Cat> (1,193)
S3615

>  <Name> (1,193)
Dehydrocostus Lactone

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
I¦ÊB/IKK

>  <Form> (1,193)
free base

>  <CAS> (1,193)
477-43-0

>  <URL> (1,193)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/04022413422D

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  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1194

>  <Formula> (1,194)
C17H19FN2O7S

>  <MolWeight> (1,194)
414.4053632

>  <Cat> (1,194)
S3621

>  <Name> (1,194)
Pazufloxacin mesylate

>  <Synonyms> (1,194)
T-3762, Pazucross

>  <Target> (1,194)
Bacterial

>  <Form> (1,194)
methanesulfonate

>  <CAS> (1,194)
163680-77-1

>  <URL> (1,194)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1195

>  <Formula> (1,195)
C8H11NO

>  <MolWeight> (1,195)
137.17904

>  <Cat> (1,195)
S3625

>  <Name> (1,195)
Tyramine

>  <Synonyms> (1,195)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,195)
TAAR

>  <Form> (1,195)
free base

>  <CAS> (1,195)
51-67-2

>  <URL> (1,195)
http://selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1196

>  <Formula> (1,196)
C10H12N2

>  <MolWeight> (1,196)
160.21568

>  <Cat> (1,196)
S3627

>  <Name> (1,196)
Tryptamine

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
TAAR

>  <Form> (1,196)
free base

>  <CAS> (1,196)
61-54-1

>  <URL> (1,196)
http://selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1197

>  <Formula> (1,197)
C8H18ClNO2

>  <MolWeight> (1,197)
195.68702

>  <Cat> (1,197)
S3684

>  <Name> (1,197)
Methacholine chloride

>  <Synonyms> (1,197)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,197)
AChR

>  <Form> (1,197)
chloride

>  <CAS> (1,197)
62-51-1

>  <URL> (1,197)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3105    7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    5.9096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C18H22O

>  <MolWeight> (1,198)
254.36668

>  <Cat> (1,198)
S3704

>  <Name> (1,198)
4-Methylbenzylidene camphor

>  <Synonyms> (1,198)
Enzacamene, 4-MBC

>  <Target> (1,198)
Others

>  <Form> (1,198)
free base

>  <CAS> (1,198)
36861-47-9

>  <URL> (1,198)
http://selleckchem.com/products/4-methylbenzylidene-camphor.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1199

>  <Formula> (1,199)
C7H10N3NaO6S

>  <MolWeight> (1,199)
287.22557

>  <Cat> (1,199)
S3732

>  <Name> (1,199)
Avibactam sodium

>  <Synonyms> (1,199)
AVE-1330A, NXL104

>  <Target> (1,199)
¦Â-lactamase

>  <Form> (1,199)
sodium salt

>  <CAS> (1,199)
1192491-61-4

>  <URL> (1,199)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/04022413422D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1200

>  <Formula> (1,200)
C40H67NO14

>  <MolWeight> (1,200)
785.95828

>  <Cat> (1,200)
S3645

>  <Name> (1,200)
Kitasamycin

>  <Synonyms> (1,200)
leucomycin

>  <Target> (1,200)
Antibiotics

>  <Form> (1,200)
free base

>  <CAS> (1,200)
1392-21-8

>  <URL> (1,200)
http://selleckchem.com/products/kitasamycin.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1201

>  <Formula> (1,201)
C9H6O3

>  <MolWeight> (1,201)
162.14214

>  <Cat> (1,201)
S3675

>  <Name> (1,201)
Umbelliferone

>  <Synonyms> (1,201)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,201)
Immunology & Inflammation related

>  <Form> (1,201)
free base

>  <CAS> (1,201)
93-35-6

>  <URL> (1,201)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1202

>  <Formula> (1,202)
C9H9N3O2

>  <MolWeight> (1,202)
191.18666

>  <Cat> (1,202)
S3676

>  <Name> (1,202)
Carbendazim

>  <Synonyms> (1,202)
Mercarzole, Carbendazole

>  <Target> (1,202)
Fungal

>  <Form> (1,202)
free base

>  <CAS> (1,202)
10605-21-7

>  <URL> (1,202)
http://selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1203

>  <Formula> (1,203)
C9H8O2

>  <MolWeight> (1,203)
148.15862

>  <Cat> (1,203)
S3677

>  <Name> (1,203)
Cinnamic acid

>  <Synonyms> (1,203)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid, Benzenepropenoic acid, Isocinnamic acid

>  <Target> (1,203)
Others

>  <Form> (1,203)
free base

>  <CAS> (1,203)
140-10-3

>  <URL> (1,203)
http://selleckchem.com/products/cinnamic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/04022413422D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1204

>  <Formula> (1,204)
C30H49N9O9

>  <MolWeight> (1,204)
679.76496

>  <Cat> (1,204)
S3668

>  <Name> (1,204)
Thymopentin

>  <Synonyms> (1,204)
TP5

>  <Target> (1,204)
Immunology & Inflammation related

>  <Form> (1,204)
free base

>  <CAS> (1,204)
69558-55-0

>  <URL> (1,204)
http://selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2388    8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    9.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    8.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   10.1343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4021    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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 22 23  2  0  0  0  0
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  5 14  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,205)
1205

>  <Formula> (1,205)
C18H16N6Na2O8S3

>  <MolWeight> (1,205)
586.52958

>  <Cat> (1,205)
S3672

>  <Name> (1,205)
Cefonicid sodium

>  <Synonyms> (1,205)
Monocid sodium

>  <Target> (1,205)
Antibiotics,Bacterial

>  <Form> (1,205)
disodium salt

>  <CAS> (1,205)
61270-78-8

>  <URL> (1,205)
http://selleckchem.com/products/cefonicid-sodium.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
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 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
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 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1206

>  <Formula> (1,206)
C20H25ClN2O5

>  <MolWeight> (1,206)
408.8759

>  <Cat> (1,206)
S3674

>  <Name> (1,206)
Levamlodipine

>  <Synonyms> (1,206)
S-amlodipine

>  <Target> (1,206)
Calcium Channel

>  <Form> (1,206)
free base

>  <CAS> (1,206)
103129-82-4

>  <URL> (1,206)
http://selleckchem.com/products/levamlodipine.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1207

>  <Formula> (1,207)
C19H22ClNO

>  <MolWeight> (1,207)
315.83708

>  <Cat> (1,207)
S3120

>  <Name> (1,207)
Doxepin HCl

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Histamine Receptor

>  <Form> (1,207)
hydrochloride

>  <CAS> (1,207)
1229-29-4

>  <URL> (1,207)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1208

>  <Formula> (1,208)
C11H14ClN

>  <MolWeight> (1,208)
195.68856

>  <Cat> (1,208)
S3690

>  <Name> (1,208)
Pargyline hydrochloride

>  <Synonyms> (1,208)
Pargylamine hydrochloride

>  <Target> (1,208)
MAO

>  <Form> (1,208)
hydrochloride

>  <CAS> (1,208)
306-07-0

>  <URL> (1,208)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1209

>  <Formula> (1,209)
C5H4N4O2

>  <MolWeight> (1,209)
152.11086

>  <Cat> (1,209)
S3693

>  <Name> (1,209)
2,6-Dihydroxypurine

>  <Synonyms> (1,209)
Xanthine, Isoxanthine

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
69-89-6

>  <URL> (1,209)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/04022413422D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,210)
1210

>  <Formula> (1,210)
C37H53NO8

>  <MolWeight> (1,210)
639.81862

>  <Cat> (1,210)
S3713

>  <Name> (1,210)
Moxidectin

>  <Synonyms> (1,210)
Milbemycin B

>  <Target> (1,210)
Parasite

>  <Form> (1,210)
free base

>  <CAS> (1,210)
113507-06-5

>  <URL> (1,210)
http://selleckchem.com/products/moxidectin.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C25H32O2

>  <MolWeight> (1,211)
364.52038

>  <Cat> (1,211)
S3671

>  <Name> (1,211)
Quinestrol

>  <Synonyms> (1,211)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,211)
Estrogen/progestogen Receptor

>  <Form> (1,211)
free base

>  <CAS> (1,211)
152-43-2

>  <URL> (1,211)
http://selleckchem.com/products/quinestrol.html

$$$$
Iopromide.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,212)
1212

>  <Formula> (1,212)
C18H24I3N3O8

>  <MolWeight> (1,212)
791.11187

>  <Cat> (1,212)
S3207

>  <Name> (1,212)
Iopromide

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
free base

>  <CAS> (1,212)
73334-07-3

>  <URL> (1,212)
http://selleckchem.com/products/iopromide.html

$$$$
S3726 Selexipag.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C26H32N4O4S

>  <MolWeight> (1,213)
496.62168

>  <Cat> (1,213)
S3726

>  <Name> (1,213)
Selexipag

>  <Synonyms> (1,213)
NS-304, ACT-293987

>  <Target> (1,213)
Prostaglandin Receptor

>  <Form> (1,213)
free base

>  <CAS> (1,213)
475086-01-2

>  <URL> (1,213)
http://selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,214)
1214

>  <Formula> (1,214)
C38H50N6O9S

>  <MolWeight> (1,214)
766.9034

>  <Cat> (1,214)
S3728

>  <Name> (1,214)
Grazoprevir

>  <Synonyms> (1,214)
MK5172

>  <Target> (1,214)
HCV Protease

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1350514-68-9

>  <URL> (1,214)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,215)
1215

>  <Formula> (1,215)
C9H12Cl2N4O2

>  <MolWeight> (1,215)
279.12318

>  <Cat> (1,215)
S3731

>  <Name> (1,215)
Tipiracil hydrochloride

>  <Synonyms> (1,215)
MA-1 hydrochloride

>  <Target> (1,215)
Phosphorylase,Thymidylate Synthase

>  <Form> (1,215)
hydrochloride

>  <CAS> (1,215)
183204-72-0

>  <URL> (1,215)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    7.2802    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8549    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8670    1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  3 25  1  6  0  0  0
  1 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,216)
1216

>  <Formula> (1,216)
C22H32O3

>  <MolWeight> (1,216)
344.48768

>  <Cat> (1,216)
S3635

>  <Name> (1,216)
Medroxyprogesterone

>  <Synonyms> (1,216)
MP

>  <Target> (1,216)
Estrogen/progestogen Receptor

>  <Form> (1,216)
free base

>  <CAS> (1,216)
520-85-4

>  <URL> (1,216)
http://selleckchem.com/products/medroxyprogesterone.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7837    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,217)
1217

>  <Formula> (1,217)
C16H19N3O6S

>  <MolWeight> (1,217)
381.40356

>  <Cat> (1,217)
S3636

>  <Name> (1,217)
Cefadroxil hydrate

>  <Synonyms> (1,217)
BL-S 578 hydrate

>  <Target> (1,217)
Antibiotics,Bacterial

>  <Form> (1,217)
hydrate

>  <CAS> (1,217)
66592-87-8

>  <URL> (1,217)
http://selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
   14.8107   10.8966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566   11.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   11.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    6.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7515    6.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9575    5.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0551    8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7259    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0064    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    4.6553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6832    6.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8764    3.9443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    6.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0952    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1079    6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1335    8.8330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5726    5.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0849    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    4.7068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    3.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 40  1  1  0  0  0
 36 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1218

>  <Formula> (1,218)
C22H24N6O9S3

>  <MolWeight> (1,218)
612.65576

>  <Cat> (1,218)
S3637

>  <Name> (1,218)
Cefpirome sulfate

>  <Synonyms> (1,218)
HR-810 sulfate

>  <Target> (1,218)
Bacterial

>  <Form> (1,218)
sulfate

>  <CAS> (1,218)
98753-19-6

>  <URL> (1,218)
http://selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.3296    0.1302    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7586    3.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    5.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    4.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3688    4.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3607    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    0.1957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3708    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307    2.9872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3387    6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    7.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    7.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    5.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
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  3 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 26  1  0  0  0  0
 33 34  2  0  0  0  0
 32 33  1  0  0  0  0
 25 32  1  1  0  0  0
 22 23  1  0  0  0  0
  8 22  1  1  0  0  0
 33 35  1  0  0  0  0
  7 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,219)
1219

>  <Formula> (1,219)
C19H17N6NaO6S2

>  <MolWeight> (1,219)
512.49465

>  <Cat> (1,219)
S3638

>  <Name> (1,219)
Cefamandole nafate

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Bacterial

>  <Form> (1,219)
sodium salt

>  <CAS> (1,219)
42540-40-9

>  <URL> (1,219)
http://selleckchem.com/products/cefamandole-nafate.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1220

>  <Formula> (1,220)
C11H18ClNO

>  <MolWeight> (1,220)
215.71972

>  <Cat> (1,220)
S3640

>  <Name> (1,220)
Methoxyphenamine Hydrochloride

>  <Synonyms> (1,220)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,220)
Adrenergic Receptor

>  <Form> (1,220)
hydrochloride

>  <CAS> (1,220)
5588-10-3

>  <URL> (1,220)
http://selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1221

>  <Formula> (1,221)
C13H11NO3

>  <MolWeight> (1,221)
229.23134

>  <Cat> (1,221)
S3641

>  <Name> (1,221)
Osalmid

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
DNA/RNA Synthesis,RNR

>  <Form> (1,221)
free base

>  <CAS> (1,221)
526-18-1

>  <URL> (1,221)
http://selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C11H12N4O3S

>  <MolWeight> (1,222)
280.30298

>  <Cat> (1,222)
S3644

>  <Name> (1,222)
Sulfamonomethoxine

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Bacterial

>  <Form> (1,222)
free base

>  <CAS> (1,222)
1220-83-3

>  <URL> (1,222)
http://selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,223)
1223

>  <Formula> (1,223)
C9H14N2O4S

>  <MolWeight> (1,223)
246.28346

>  <Cat> (1,223)
S3647

>  <Name> (1,223)
Mafenide Acetate

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Carbonic Anhydrase

>  <Form> (1,223)
acetate

>  <CAS> (1,223)
13009-99-9

>  <URL> (1,223)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C16H14N2O4

>  <MolWeight> (1,224)
298.29336

>  <Cat> (1,224)
S3648

>  <Name> (1,224)
Amlexanox (AA-673)

>  <Synonyms> (1,224)
CHX-3673, Amoxanox

>  <Target> (1,224)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (1,224)
free base

>  <CAS> (1,224)
68302-57-8

>  <URL> (1,224)
http://selleckchem.com/products/amlexanox.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,225)
1225

>  <Formula> (1,225)
C44H49Cl2NO7

>  <MolWeight> (1,225)
774.76836

>  <Cat> (1,225)
S3727

>  <Name> (1,225)
Vilanterol Trifenate

>  <Synonyms> (1,225)
GW642444M Trifenate

>  <Target> (1,225)
Adrenergic Receptor

>  <Form> (1,225)
trifenatate

>  <CAS> (1,225)
503070-58-4

>  <URL> (1,225)
http://selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,226)
1226

>  <Formula> (1,226)
C19H28Cl2N6O6S2

>  <MolWeight> (1,226)
571.49822

>  <Cat> (1,226)
S3655

>  <Name> (1,226)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Bacterial

>  <Form> (1,226)
dihydrochloride hydrate

>  <CAS> (1,226)
123171-59-5

>  <URL> (1,226)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,227)
1227

>  <Formula> (1,227)
C16H18N4O2

>  <MolWeight> (1,227)
298.33972

>  <Cat> (1,227)
S3656

>  <Name> (1,227)
Piribedil

>  <Synonyms> (1,227)
Trivastal, Trivastan

>  <Target> (1,227)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (1,227)
free base

>  <CAS> (1,227)
3605-01-4

>  <URL> (1,227)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,228)
1228

>  <Formula> (1,228)
C22H32O2

>  <MolWeight> (1,228)
328.48828

>  <Cat> (1,228)
S3657

>  <Name> (1,228)
Promestriene

>  <Synonyms> (1,228)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,228)
Estrogen/progestogen Receptor

>  <Form> (1,228)
free base

>  <CAS> (1,228)
39219-28-8

>  <URL> (1,228)
http://selleckchem.com/products/promestriene.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,229)
1229

>  <Formula> (1,229)
C23H31FO6

>  <MolWeight> (1,229)
422.4870432

>  <Cat> (1,229)
S3659

>  <Name> (1,229)
Fludrocortisone acetate

>  <Synonyms> (1,229)
9¦Á-fluorocortisol acetate

>  <Target> (1,229)
Others

>  <Form> (1,229)
free base

>  <CAS> (1,229)
514-36-3

>  <URL> (1,229)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,230)
1230

>  <Formula> (1,230)
C16H14FN3O

>  <MolWeight> (1,230)
283.3002632

>  <Cat> (1,230)
S3663

>  <Name> (1,230)
Afloqualone

>  <Synonyms> (1,230)
HQ-495

>  <Target> (1,230)
GABA Receptor

>  <Form> (1,230)
free base

>  <CAS> (1,230)
56287-74-2

>  <URL> (1,230)
http://selleckchem.com/products/afloqualone.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/04022413422D

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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1231

>  <Formula> (1,231)
C15H14N4O2S

>  <MolWeight> (1,231)
314.36226

>  <Cat> (1,231)
S3673

>  <Name> (1,231)
Sulfaphenazole

>  <Synonyms> (1,231)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,231)
P450 (e.g. CYP17)

>  <Form> (1,231)
free base

>  <CAS> (1,231)
526-08-9

>  <URL> (1,231)
http://selleckchem.com/products/sulfaphenazole.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,232)
1232

>  <Formula> (1,232)
C24H40O5

>  <MolWeight> (1,232)
408.5714

>  <Cat> (1,232)
S3742

>  <Name> (1,232)
Cholic acid

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
81-25-4

>  <URL> (1,232)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,233)
1233

>  <Formula> (1,233)
C19H18CaN2O9

>  <MolWeight> (1,233)
458.43222

>  <Cat> (1,233)
S3711

>  <Name> (1,233)
Carbasalate Calcium

>  <Synonyms> (1,233)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,233)
Anti-infection

>  <Form> (1,233)
calcium salt

>  <CAS> (1,233)
5749-67-7

>  <URL> (1,233)
http://selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1234

>  <Formula> (1,234)
C4H7Cl3O

>  <MolWeight> (1,234)
177.45678

>  <Cat> (1,234)
S3705

>  <Name> (1,234)
Chlorobutanol

>  <Synonyms> (1,234)
Chlorbutol, Chloreton, Chloretone, Chlortran

>  <Target> (1,234)
Fungal

>  <Form> (1,234)
free base

>  <CAS> (1,234)
57-15-8

>  <URL> (1,234)
http://selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
1235

>  <Formula> (1,235)
C29H24Cl2N2O7S

>  <MolWeight> (1,235)
615.48106

>  <Cat> (1,235)
S3714

>  <Name> (1,235)
Lifitegrast

>  <Synonyms> (1,235)
SAR1118,SHP-606

>  <Target> (1,235)
Integrin

>  <Form> (1,235)
free base

>  <CAS> (1,235)
1025967-78-5

>  <URL> (1,235)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4273    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
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  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,236)
1236

>  <Formula> (1,236)
C17H18ClN3O

>  <MolWeight> (1,236)
315.79732

>  <Cat> (1,236)
S3723

>  <Name> (1,236)
Ramosetron Hydrochloride

>  <Synonyms> (1,236)
YM-060

>  <Target> (1,236)
5-HT Receptor

>  <Form> (1,236)
hydrochloride

>  <CAS> (1,236)
132907-72-3

>  <URL> (1,236)
http://selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,237)
1237

>  <Formula> (1,237)
C49H54N8O8

>  <MolWeight> (1,237)
883.00186

>  <Cat> (1,237)
S3724

>  <Name> (1,237)
Velpatasvir

>  <Synonyms> (1,237)
GS-5816,VEL

>  <Target> (1,237)
COVID-19,HCV Protease

>  <Form> (1,237)
free base

>  <CAS> (1,237)
1377049-84-7

>  <URL> (1,237)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C29H34BrNO2

>  <MolWeight> (1,238)
508.48976

>  <Cat> (1,238)
S3735

>  <Name> (1,238)
Umeclidinium bromide

>  <Synonyms> (1,238)
GSK573719A

>  <Target> (1,238)
AChR

>  <Form> (1,238)
bromide

>  <CAS> (1,238)
869113-09-7

>  <URL> (1,238)
http://selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/04022413422D

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   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
1239

>  <Formula> (1,239)
C17H17N3Na2O8

>  <MolWeight> (1,239)
437.31172

>  <Cat> (1,239)
S3745

>  <Name> (1,239)
Balsalazide disodium

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (1,239)
disodium salt dihydrate

>  <CAS> (1,239)
150399-21-6

>  <URL> (1,239)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    5.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    9.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6610    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    5.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    5.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C30H32Cl3NO

>  <MolWeight> (1,240)
528.94018

>  <Cat> (1,240)
S3746

>  <Name> (1,240)
Lumefantrine

>  <Synonyms> (1,240)
benflumetol

>  <Target> (1,240)
Anti-infection

>  <Form> (1,240)
free base

>  <CAS> (1,240)
82186-77-4

>  <URL> (1,240)
http://selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1241

>  <Formula> (1,241)
C21H20BrN3

>  <MolWeight> (1,241)
394.3076

>  <Cat> (1,241)
S3689

>  <Name> (1,241)
Ethidium bromide

>  <Synonyms> (1,241)
Homidium bromide, EtBr, EB

>  <Target> (1,241)
Others

>  <Form> (1,241)
bromide

>  <CAS> (1,241)
1239-45-8

>  <URL> (1,241)
http://selleckchem.com/products/ethidium-bromide.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/04022413422D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    5.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7019    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1230    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3719    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1242

>  <Formula> (1,242)
C24H32ClNO6

>  <MolWeight> (1,242)
465.96698

>  <Cat> (1,242)
S3706

>  <Name> (1,242)
Sarpogrelate hydrochloride

>  <Synonyms> (1,242)
MCI-9042

>  <Target> (1,242)
5-HT Receptor

>  <Form> (1,242)
hydrochloride

>  <CAS> (1,242)
135159-51-2

>  <URL> (1,242)
http://selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1243

>  <Formula> (1,243)
C12H15NO4

>  <MolWeight> (1,243)
237.2518

>  <Cat> (1,243)
S3707

>  <Name> (1,243)
Ethopabate

>  <Synonyms> (1,243)
Ethyl pabate

>  <Target> (1,243)
Parasite

>  <Form> (1,243)
free base

>  <CAS> (1,243)
59-06-3

>  <URL> (1,243)
http://selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/04022413422D

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 15 17  2  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1244

>  <Formula> (1,244)
C10H9ClN4O2S

>  <MolWeight> (1,244)
284.72206

>  <Cat> (1,244)
S3708

>  <Name> (1,244)
Sulfachloropyridazine

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Antibiotics,Bacterial

>  <Form> (1,244)
free base

>  <CAS> (1,244)
80-32-0

>  <URL> (1,244)
http://selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1245

>  <Formula> (1,245)
C20H21F3N4O

>  <MolWeight> (1,245)
390.4021496

>  <Cat> (1,245)
S3716

>  <Name> (1,245)
Flibanserin

>  <Synonyms> (1,245)
BIMT-17, BIMT-17-BS

>  <Target> (1,245)
5-HT Receptor

>  <Form> (1,245)
free base

>  <CAS> (1,245)
167933-07-5

>  <URL> (1,245)
http://selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,246)
1246

>  <Formula> (1,246)
C27H40O3

>  <MolWeight> (1,246)
412.6047

>  <Cat> (1,246)
S3739

>  <Name> (1,246)
Calcipotriene

>  <Synonyms> (1,246)
Calcipotriol, MC903

>  <Target> (1,246)
Vitamin

>  <Form> (1,246)
free base

>  <CAS> (1,246)
112965-21-6

>  <URL> (1,246)
http://selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,247)
1247

>  <Formula> (1,247)
C6H14ClNO5

>  <MolWeight> (1,247)
215.63206

>  <Cat> (1,247)
S3694

>  <Name> (1,247)
Glucosamine hydrochloride

>  <Synonyms> (1,247)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,247)
Others

>  <Form> (1,247)
hydrochloride

>  <CAS> (1,247)
66-84-2

>  <URL> (1,247)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04022413422D

 39 41  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,248)
1248

>  <Formula> (1,248)
C27H45N5O5

>  <MolWeight> (1,248)
519.6767

>  <Cat> (1,248)
S3733

>  <Name> (1,248)
Boceprevir

>  <Synonyms> (1,248)
EBP 520, SCH 503034

>  <Target> (1,248)
COVID-19,HCV Protease

>  <Form> (1,248)
free base

>  <CAS> (1,248)
394730-60-0

>  <URL> (1,248)
http://selleckchem.com/products/boceprevir.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1249

>  <Formula> (1,249)
C7H5NaO2

>  <MolWeight> (1,249)
144.10317

>  <Cat> (1,249)
S3750

>  <Name> (1,249)
Sodium benzoate

>  <Synonyms> (1,249)
Benzoic acid sodium salt

>  <Target> (1,249)
Others

>  <Form> (1,249)
sodium salt

>  <CAS> (1,249)
532-32-1

>  <URL> (1,249)
http://selleckchem.com/products/sodium-benzoate.html

$$$$
S3730 Metaxalone.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    5.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    4.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1250

>  <Formula> (1,250)
C12H15NO3

>  <MolWeight> (1,250)
221.2524

>  <Cat> (1,250)
S3730

>  <Name> (1,250)
Metaxalone

>  <Synonyms> (1,250)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,250)
Others

>  <Form> (1,250)
free base

>  <CAS> (1,250)
1665-48-1

>  <URL> (1,250)
http://selleckchem.com/products/metaxalone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1251

>  <Formula> (1,251)
C15H10I4NNaO4

>  <MolWeight> (1,251)
798.85185

>  <Cat> (1,251)
S3747

>  <Name> (1,251)
Levothyroxine sodium

>  <Synonyms> (1,251)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,251)
THR

>  <Form> (1,251)
sodium salt

>  <CAS> (1,251)
55-03-8

>  <URL> (1,251)
http://selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/04022413422D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1252

>  <Formula> (1,252)
C18H24Fe2O24

>  <MolWeight> (1,252)
736.05876

>  <Cat> (1,252)
S3729

>  <Name> (1,252)
Iron sucrose

>  <Synonyms> (1,252)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,252)
Others

>  <Form> (1,252)
Iron saccharate

>  <CAS> (1,252)
8047-67-4

>  <URL> (1,252)
http://selleckchem.com/products/iron-sucrose.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,253)
1253

>  <Formula> (1,253)
C13H14N2R2

>  <MolWeight> (1,253)
198.26366

>  <Cat> (1,253)
S3639

>  <Name> (1,253)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,253)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,253)
AChR,HNMT

>  <Form> (1,253)
hydrochloride hydrate

>  <CAS> (1,253)
206658-92-6

>  <URL> (1,253)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/04022413422D

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   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,254)
1254

>  <Formula> (1,254)
C40H54N4O10S

>  <MolWeight> (1,254)
782.94256

>  <Cat> (1,254)
S3751

>  <Name> (1,254)
Quinidine hemisulfate hydrate

>  <Synonyms> (1,254)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,254)
Sodium Channel

>  <Form> (1,254)
hemisulfate hydrate

>  <CAS> (1,254)
6591-63-5

>  <URL> (1,254)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,255)
1255

>  <Formula> (1,255)
C12H12N4O3

>  <MolWeight> (1,255)
260.24868

>  <Cat> (1,255)
S3741

>  <Name> (1,255)
Benznidazole

>  <Synonyms> (1,255)
Radanil

>  <Target> (1,255)
Parasite

>  <Form> (1,255)
free base

>  <CAS> (1,255)
22994-85-0

>  <URL> (1,255)
http://selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,256)
1256

>  <Formula> (1,256)
C22H25NO6

>  <MolWeight> (1,256)
399.437

>  <Cat> (1,256)
S2284

>  <Name> (1,256)
Colchicine (NSC 757)

>  <Synonyms> (1,256)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (1,256)
Microtubule Associated

>  <Form> (1,256)
free base

>  <CAS> (1,256)
64-86-8

>  <URL> (1,256)
http://selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1257

>  <Formula> (1,257)
C19H22N2O

>  <MolWeight> (1,257)
294.39078

>  <Cat> (1,257)
S2283

>  <Name> (1,257)
Cinchonine(LA40221)

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
5-alpha Reductase

>  <Form> (1,257)
free base

>  <CAS> (1,257)
118-10-5

>  <URL> (1,257)
http://selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1258

>  <Formula> (1,258)
C19H18N4O2S

>  <MolWeight> (1,258)
366.43682

>  <Cat> (1,258)
S3666

>  <Name> (1,258)
Ilaprazole

>  <Synonyms> (1,258)
IY-81149

>  <Target> (1,258)
ATPase,Proton Pump

>  <Form> (1,258)
free base

>  <CAS> (1,258)
172152-36-2

>  <URL> (1,258)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1259

>  <Formula> (1,259)
C19H23N3

>  <MolWeight> (1,259)
293.40602

>  <Cat> (1,259)
S3643

>  <Name> (1,259)
Amitraz

>  <Synonyms> (1,259)
NSC 324552

>  <Target> (1,259)
Adrenergic Receptor

>  <Form> (1,259)
free base

>  <CAS> (1,259)
33089-61-1

>  <URL> (1,259)
http://selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
1260

>  <Formula> (1,260)
C9H8O3

>  <MolWeight> (1,260)
164.15802

>  <Cat> (1,260)
S4759

>  <Name> (1,260)
p-Coumaric Acid

>  <Synonyms> (1,260)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (1,260)
Anti-infection

>  <Form> (1,260)
free base

>  <CAS> (1,260)
501-98-4

>  <URL> (1,260)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  9  1  1  0  0  0
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  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1261

>  <Formula> (1,261)
C26H45NO6S

>  <MolWeight> (1,261)
499.7036

>  <Cat> (1,261)
S3654

>  <Name> (1,261)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Mitochondrial Metabolism

>  <Form> (1,261)
free base

>  <CAS> (1,261)
14605-22-2

>  <URL> (1,261)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1262

>  <Formula> (1,262)
C15H24O

>  <MolWeight> (1,262)
220.35046

>  <Cat> (1,262)
S3983

>  <Name> (1,262)
Caryophyllene oxide

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Others

>  <Form> (1,262)
free base

>  <CAS> (1,262)
1139-30-6

>  <URL> (1,262)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C18H22O4

>  <MolWeight> (1,263)
302.36488

>  <Cat> (1,263)
S3984

>  <Name> (1,263)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (1,263)
free base

>  <CAS> (1,263)
500-38-9

>  <URL> (1,263)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1264

>  <Formula> (1,264)
C10H18O

>  <MolWeight> (1,264)
154.24932

>  <Cat> (1,264)
S3959

>  <Name> (1,264)
(+)-Borneol

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
GABA Receptor

>  <Form> (1,264)
free base

>  <CAS> (1,264)
464-43-7

>  <URL> (1,264)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1265

>  <Formula> (1,265)
C8H12N2

>  <MolWeight> (1,265)
136.19428

>  <Cat> (1,265)
S3956

>  <Name> (1,265)
Tetramethylpyrazine

>  <Synonyms> (1,265)
ligustrazine

>  <Target> (1,265)
Immunology & Inflammation related

>  <Form> (1,265)
free base

>  <CAS> (1,265)
1124-11-4

>  <URL> (1,265)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1266

>  <Formula> (1,266)
C13H13ClN2O

>  <MolWeight> (1,266)
248.70812

>  <Cat> (1,266)
S3817

>  <Name> (1,266)
Harmine hydrochloride

>  <Synonyms> (1,266)
Telepathine hydrochloride

>  <Target> (1,266)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (1,266)
hydrochloride

>  <CAS> (1,266)
343-27-1

>  <URL> (1,266)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,267)
1267

>  <Formula> (1,267)
C21H20O11

>  <MolWeight> (1,267)
448.3769

>  <Cat> (1,267)
S3824

>  <Name> (1,267)
Quercitrin

>  <Synonyms> (1,267)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (1,267)
Immunology & Inflammation related

>  <Form> (1,267)
free base

>  <CAS> (1,267)
522-12-3

>  <URL> (1,267)
http://selleckchem.com/products/quercitrin.html

$$$$
S3835 Loganin.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
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 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,268)
1268

>  <Formula> (1,268)
C17H26O10

>  <MolWeight> (1,268)
390.38234

>  <Cat> (1,268)
S3835

>  <Name> (1,268)
Loganin

>  <Synonyms> (1,268)
Loganoside

>  <Target> (1,268)
AChR,BACE,BChE

>  <Form> (1,268)
free base

>  <CAS> (1,268)
18524-94-2

>  <URL> (1,268)
http://selleckchem.com/products/loganin.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,269)
1269

>  <Formula> (1,269)
C21H20O12

>  <MolWeight> (1,269)
464.3763

>  <Cat> (1,269)
S3842

>  <Name> (1,269)
Isoquercitrin

>  <Synonyms> (1,269)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,269)
Wnt/beta-catenin

>  <Form> (1,269)
free base

>  <CAS> (1,269)
482-35-9

>  <URL> (1,269)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04022413422D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
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  8 14  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,270)
1270

>  <Formula> (1,270)
C40H58O4

>  <MolWeight> (1,270)
602.88612

>  <Cat> (1,270)
S3957

>  <Name> (1,270)
Gamma-Oryzanol

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
DNA Methyltransferase

>  <Form> (1,270)
free base

>  <CAS> (1,270)
11042-64-1

>  <URL> (1,270)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
1271

>  <Formula> (1,271)
C5H9N3

>  <MolWeight> (1,271)
111.14506

>  <Cat> (1,271)
S3968

>  <Name> (1,271)
Histamine

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Histamine Receptor

>  <Form> (1,271)
free base

>  <CAS> (1,271)
51-45-6

>  <URL> (1,271)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1272

>  <Formula> (1,272)
C19H17NaO6S

>  <MolWeight> (1,272)
396.38945

>  <Cat> (1,272)
S3766

>  <Name> (1,272)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (1,272)
sodium salt

>  <CAS> (1,272)
69659-80-9

>  <URL> (1,272)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,273)
1273

>  <Formula> (1,273)
C21H22NO4+

>  <MolWeight> (1,273)
352.40368

>  <Cat> (1,273)
S3769

>  <Name> (1,273)
Palmatine

>  <Synonyms> (1,273)
Berbericinine, Burasaine

>  <Target> (1,273)
AChR

>  <Form> (1,273)
free base

>  <CAS> (1,273)
3486-67-7

>  <URL> (1,273)
http://selleckchem.com/products/palmatine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,274)
1274

>  <Formula> (1,274)
C8H10O2

>  <MolWeight> (1,274)
138.1638

>  <Cat> (1,274)
S3773

>  <Name> (1,274)
Tyrosol

>  <Synonyms> (1,274)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,274)
NF-¦ÊB

>  <Form> (1,274)
free base

>  <CAS> (1,274)
501-94-0

>  <URL> (1,274)
http://selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,275)
1275

>  <Formula> (1,275)
C28H35KO10

>  <MolWeight> (1,275)
570.6698

>  <Cat> (1,275)
S3774

>  <Name> (1,275)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Immunology & Inflammation related

>  <Form> (1,275)
potassium salt

>  <CAS> (1,275)
76958-99-1

>  <URL> (1,275)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,276)
1276

>  <Formula> (1,276)
C8H13ClN2

>  <MolWeight> (1,276)
172.65522

>  <Cat> (1,276)
S3775

>  <Name> (1,276)
Ligustrazine hydrochloride

>  <Synonyms> (1,276)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,276)
Immunology & Inflammation related

>  <Form> (1,276)
hydrochloride

>  <CAS> (1,276)
76494-51-4

>  <URL> (1,276)
http://selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,277)
1277

>  <Formula> (1,277)
C32H44N2O8

>  <MolWeight> (1,277)
584.70036

>  <Cat> (1,277)
S2318

>  <Name> (1,277)
Lappaconitine

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Sodium Channel

>  <Form> (1,277)
free base

>  <CAS> (1,277)
32854-75-4

>  <URL> (1,277)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/04022413422D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,278)
1278

>  <Formula> (1,278)
C8H8O4

>  <MolWeight> (1,278)
168.14672

>  <Cat> (1,278)
S3759

>  <Name> (1,278)
Norcantharidin

>  <Synonyms> (1,278)
Endothall anhydride

>  <Target> (1,278)
c-Met,EGFR

>  <Form> (1,278)
free base

>  <CAS> (1,278)
29745-04-8

>  <URL> (1,278)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,279)
1279

>  <Formula> (1,279)
C41H66O12

>  <MolWeight> (1,279)
750.95554

>  <Cat> (1,279)
S3914

>  <Name> (1,279)
¦Á-Hederin

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
Others

>  <Form> (1,279)
free base

>  <CAS> (1,279)
27013-91-8

>  <URL> (1,279)
http://selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,280)
1280

>  <Formula> (1,280)
C19H24ClNO4

>  <MolWeight> (1,280)
365.85116

>  <Cat> (1,280)
S3758

>  <Name> (1,280)
Sinomenine hydrochloride

>  <Synonyms> (1,280)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,280)
Autophagy,Immunology & Inflammation related

>  <Form> (1,280)
hydrochloride

>  <CAS> (1,280)
6080-33-7

>  <URL> (1,280)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04022413422D

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   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
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 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
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 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
1281

>  <Formula> (1,281)
C35H46O20

>  <MolWeight> (1,281)
786.72774

>  <Cat> (1,281)
S3783

>  <Name> (1,281)
Echinacoside

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Tyrosinase

>  <Form> (1,281)
free base

>  <CAS> (1,281)
82854-37-3

>  <URL> (1,281)
http://selleckchem.com/products/echinacoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
1282

>  <Formula> (1,282)
C21H22O9

>  <MolWeight> (1,282)
418.39398

>  <Cat> (1,282)
S3930

>  <Name> (1,282)
Liquiritin

>  <Synonyms> (1,282)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,282)
AKR1C

>  <Form> (1,282)
free base

>  <CAS> (1,282)
551-15-5

>  <URL> (1,282)
http://selleckchem.com/products/liquiritin.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
1283

>  <Formula> (1,283)
C7H6O3

>  <MolWeight> (1,283)
138.12074

>  <Cat> (1,283)
S3754

>  <Name> (1,283)
4-Hydroxybenzoic acid

>  <Synonyms> (1,283)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (1,283)
Others

>  <Form> (1,283)
free base

>  <CAS> (1,283)
99-96-7

>  <URL> (1,283)
http://selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3755 Betaine.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1284

>  <Formula> (1,284)
C5H11NO2

>  <MolWeight> (1,284)
117.14634

>  <Cat> (1,284)
S3755

>  <Name> (1,284)
Betaine

>  <Synonyms> (1,284)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (1,284)
Others

>  <Form> (1,284)
inner salt

>  <CAS> (1,284)
107-43-7

>  <URL> (1,284)
http://selleckchem.com/products/betaine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C18H16O7

>  <MolWeight> (1,285)
344.31544

>  <Cat> (1,285)
S3846

>  <Name> (1,285)
Eupatilin

>  <Synonyms> (1,285)
NSC 122413

>  <Target> (1,285)
PPAR

>  <Form> (1,285)
free base

>  <CAS> (1,285)
22368-21-4

>  <URL> (1,285)
http://selleckchem.com/products/eupatilin.html

$$$$
S3948 Spermine.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C10H26N4

>  <MolWeight> (1,286)
202.34024

>  <Cat> (1,286)
S3948

>  <Name> (1,286)
Spermine

>  <Synonyms> (1,286)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,286)
Others

>  <Form> (1,286)
free base

>  <CAS> (1,286)
71-44-3

>  <URL> (1,286)
http://selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/04022413422D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1287

>  <Formula> (1,287)
C3H6N2O2

>  <MolWeight> (1,287)
102.09194

>  <Cat> (1,287)
S3945

>  <Name> (1,287)
L-Cycloserine

>  <Synonyms> (1,287)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,287)
Transferase

>  <Form> (1,287)
free base

>  <CAS> (1,287)
339-72-0

>  <URL> (1,287)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/04022413422D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1288

>  <Formula> (1,288)
C22H38O4Zn

>  <MolWeight> (1,288)
431.92472

>  <Cat> (1,288)
S3979

>  <Name> (1,288)
Zinc Undecylenate

>  <Synonyms> (1,288)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (1,288)
Fungal

>  <Form> (1,288)
zinc salt

>  <CAS> (1,288)
557-08-4

>  <URL> (1,288)
http://selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04022413422D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,289)
1289

>  <Formula> (1,289)
C48H82O18

>  <MolWeight> (1,289)
947.15388

>  <Cat> (1,289)
S3811

>  <Name> (1,289)
Ginsenoside Re

>  <Synonyms> (1,289)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,289)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,289)
free base

>  <CAS> (1,289)
52286-59-6

>  <URL> (1,289)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1290

>  <Formula> (1,290)
C6H6O3

>  <MolWeight> (1,290)
126.11004

>  <Cat> (1,290)
S3885

>  <Name> (1,290)
Pyrogallol

>  <Synonyms> (1,290)
1,2,3-trihydroxybenzene

>  <Target> (1,290)
ROS

>  <Form> (1,290)
free base

>  <CAS> (1,290)
87-66-1

>  <URL> (1,290)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1291

>  <Formula> (1,291)
C6H14O6

>  <MolWeight> (1,291)
182.17176

>  <Cat> (1,291)
S3887

>  <Name> (1,291)
¦Á-L-Rhamnose monohydrate

>  <Synonyms> (1,291)
6-deoxy-L-mannose monohydrate, ¦Á-L-Rhamnopyranose monohydrate

>  <Target> (1,291)
Others

>  <Form> (1,291)
hydrate

>  <CAS> (1,291)
6155-35-7

>  <URL> (1,291)
https://www.selleckchem.com/products/a-l-rhamnose-monohydrate.html

$$$$
S3889 Arteether.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1292

>  <Formula> (1,292)
C17H28O5

>  <MolWeight> (1,292)
312.40122

>  <Cat> (1,292)
S3889

>  <Name> (1,292)
Arteether

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Parasite

>  <Form> (1,292)
free base

>  <CAS> (1,292)
75887-54-6

>  <URL> (1,292)
http://selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/04022413422D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1293

>  <Formula> (1,293)
C11H6O3

>  <MolWeight> (1,293)
186.16354

>  <Cat> (1,293)
S3892

>  <Name> (1,293)
Isopsoralen

>  <Synonyms> (1,293)
angelicin

>  <Target> (1,293)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (1,293)
free base

>  <CAS> (1,293)
523-50-2

>  <URL> (1,293)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1294

>  <Formula> (1,294)
C10H8O4

>  <MolWeight> (1,294)
192.16812

>  <Cat> (1,294)
S3881

>  <Name> (1,294)
Scopoletin

>  <Synonyms> (1,294)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,294)
Immunology & Inflammation related

>  <Form> (1,294)
free base

>  <CAS> (1,294)
92-61-5

>  <URL> (1,294)
http://selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04022413422D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1295

>  <Formula> (1,295)
C20H19NO5

>  <MolWeight> (1,295)
353.36856

>  <Cat> (1,295)
S3883

>  <Name> (1,295)
Protopine

>  <Synonyms> (1,295)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,295)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,295)
free base

>  <CAS> (1,295)
130-86-9

>  <URL> (1,295)
http://selleckchem.com/products/protopine.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1296

>  <Formula> (1,296)
C7H8ClNO2

>  <MolWeight> (1,296)
173.59692

>  <Cat> (1,296)
S3802

>  <Name> (1,296)
Trigonelline Hydrochloride

>  <Synonyms> (1,296)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (1,296)
Bacterial

>  <Form> (1,296)
chloride

>  <CAS> (1,296)
6138-41-6

>  <URL> (1,296)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1297

>  <Formula> (1,297)
C20H28O4

>  <MolWeight> (1,297)
332.43392

>  <Cat> (1,297)
S3807

>  <Name> (1,297)
Dehydroandrographolide

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
Chloride Channel

>  <Form> (1,297)
free base

>  <CAS> (1,297)
134418-28-3

>  <URL> (1,297)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,298)
1298

>  <Formula> (1,298)
C16H14O4

>  <MolWeight> (1,298)
270.27996

>  <Cat> (1,298)
S3809

>  <Name> (1,298)
Imperatorin

>  <Synonyms> (1,298)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,298)
Calcium Channel

>  <Form> (1,298)
free base

>  <CAS> (1,298)
482-44-0

>  <URL> (1,298)
http://selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/04022413422D

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    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
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  3 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C30H52O4

>  <MolWeight> (1,299)
476.73148

>  <Cat> (1,299)
S3847

>  <Name> (1,299)
Panaxatriol

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
Others

>  <Form> (1,299)
free base

>  <CAS> (1,299)
32791-84-7

>  <URL> (1,299)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/04022413422D

 88 97  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,300)
1300

>  <Formula> (1,300)
C59H96O26

>  <MolWeight> (1,300)
1221.37794

>  <Cat> (1,300)
S3919

>  <Name> (1,300)
Hederacoside C

>  <Synonyms> (1,300)
Kalopanaxsaponin B

>  <Target> (1,300)
Others

>  <Form> (1,300)
free base

>  <CAS> (1,300)
14216-03-6

>  <URL> (1,300)
http://selleckchem.com/products/hederacoside-c.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04022413422D

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    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 52  1  0  0  0  0
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C41H68O14

>  <MolWeight> (1,301)
784.97022

>  <Cat> (1,301)
S3901

>  <Name> (1,301)
Astragaloside IV

>  <Synonyms> (1,301)
AST-IV, AS-IV

>  <Target> (1,301)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (1,301)
free base

>  <CAS> (1,301)
84687-43-4

>  <URL> (1,301)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04022413422D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13 24  2  0  0  0  0
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 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C20H24O11

>  <MolWeight> (1,302)
440.39796

>  <Cat> (1,302)
S3781

>  <Name> (1,302)
Ginkgolide C

>  <Synonyms> (1,302)
BN-52022

>  <Target> (1,302)
MMP

>  <Form> (1,302)
free base

>  <CAS> (1,302)
15291-76-6

>  <URL> (1,302)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C4H6O4

>  <MolWeight> (1,303)
118.08804

>  <Cat> (1,303)
S3791

>  <Name> (1,303)
Succinic acid

>  <Synonyms> (1,303)
1,4-Butandioic Acid, 1,2-Ethanedicarboxylic acid, Amber acid, Asuccin, Butanedioic acid

>  <Target> (1,303)
Others

>  <Form> (1,303)
free base

>  <CAS> (1,303)
110-15-6

>  <URL> (1,303)
http://selleckchem.com/products/succinic-acid.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1304

>  <Formula> (1,304)
C16H32O2

>  <MolWeight> (1,304)
256.42408

>  <Cat> (1,304)
S3794

>  <Name> (1,304)
Palmitic acid

>  <Synonyms> (1,304)
hexadecanoic acid, Cetylic acid

>  <Target> (1,304)
Others

>  <Form> (1,304)
free base

>  <CAS> (1,304)
57-10-3

>  <URL> (1,304)
http://selleckchem.com/products/palmitic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,305)
1305

>  <Formula> (1,305)
C13H16O7

>  <MolWeight> (1,305)
284.26194

>  <Cat> (1,305)
S3797

>  <Name> (1,305)
Helicide

>  <Synonyms> (1,305)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (1,305)
Others

>  <Form> (1,305)
free base

>  <CAS> (1,305)
80154-34-3

>  <URL> (1,305)
http://selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1306

>  <Formula> (1,306)
C7H6O4

>  <MolWeight> (1,306)
154.12014

>  <Cat> (1,306)
S3799

>  <Name> (1,306)
Gentisic acid

>  <Synonyms> (1,306)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (1,306)
Immunology & Inflammation related

>  <Form> (1,306)
free base

>  <CAS> (1,306)
490-79-9

>  <URL> (1,306)
http://selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1307

>  <Formula> (1,307)
C20H30O4

>  <MolWeight> (1,307)
334.4498

>  <Cat> (1,307)
S3921

>  <Name> (1,307)
Lathyrol

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Others

>  <Form> (1,307)
free base

>  <CAS> (1,307)
34420-19-4

>  <URL> (1,307)
http://selleckchem.com/products/lathyrol.html

$$$$
S4754 Betulin.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,308)
1308

>  <Formula> (1,308)
C30H50O2

>  <MolWeight> (1,308)
442.7168

>  <Cat> (1,308)
S4754

>  <Name> (1,308)
Betulin

>  <Synonyms> (1,308)
betulinol, betuline, betulinic alcohol

>  <Target> (1,308)
Fatty Acid Synthase

>  <Form> (1,308)
free base

>  <CAS> (1,308)
473-98-3

>  <URL> (1,308)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,309)
1309

>  <Formula> (1,309)
C22H18O10

>  <MolWeight> (1,309)
442.37232

>  <Cat> (1,309)
S3925

>  <Name> (1,309)
(-)-Epicatechin gallate

>  <Synonyms> (1,309)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,309)
COX

>  <Form> (1,309)
free base

>  <CAS> (1,309)
1257-08-5

>  <URL> (1,309)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,310)
1310

>  <Formula> (1,310)
C27H34O11

>  <MolWeight> (1,310)
534.55226

>  <Cat> (1,310)
S3926

>  <Name> (1,310)
Forsythin

>  <Synonyms> (1,310)
Phillyrin

>  <Target> (1,310)
PDE

>  <Form> (1,310)
free base

>  <CAS> (1,310)
487-41-2

>  <URL> (1,310)
http://selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,311)
1311

>  <Formula> (1,311)
C16H22O10

>  <MolWeight> (1,311)
374.33988

>  <Cat> (1,311)
S3927

>  <Name> (1,311)
Swertiamarin

>  <Synonyms> (1,311)
Swertiamaroside

>  <Target> (1,311)
Others

>  <Form> (1,311)
free base

>  <CAS> (1,311)
17388-39-5

>  <URL> (1,311)
http://selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,312)
1312

>  <Formula> (1,312)
C24H26BrN3O3

>  <MolWeight> (1,312)
484.38554

>  <Cat> (1,312)
S4797

>  <Name> (1,312)
Nicergoline

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Adrenergic Receptor

>  <Form> (1,312)
free base

>  <CAS> (1,312)
27848-84-6

>  <URL> (1,312)
http://selleckchem.com/products/nicergoline.html

$$$$
INCB28060.cdx
csChFnd80/04022413422D

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    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
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 18 19  1  0  0  0  0
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  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1313

>  <Formula> (1,313)
C23H17FN6O

>  <MolWeight> (1,313)
412.4190832

>  <Cat> (1,313)
S2788

>  <Name> (1,313)
Capmatinib (INCB28060)

>  <Synonyms> (1,313)
INC280, NVP-INC280

>  <Target> (1,313)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1029712-80-8

>  <URL> (1,313)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/04022413422D

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    9.0786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C28H62Cl8N8

>  <MolWeight> (1,314)
794.46948

>  <Cat> (1,314)
S3013

>  <Name> (1,314)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (1,314)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (1,314)
CXCR,HIV

>  <Form> (1,314)
Octahydrochloride

>  <CAS> (1,314)
155148-31-5

>  <URL> (1,314)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/04022413422D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,315)
1315

>  <Formula> (1,315)
C20H31CaN7O12

>  <MolWeight> (1,315)
601.57784

>  <Cat> (1,315)
S1236

>  <Name> (1,315)
Leucovorin (NSC -3590) Calcium Pentahydrate

>  <Synonyms> (1,315)
Folinic acid,NSC-3590 Calcium Pentahydrate,Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (1,315)
DHFR

>  <Form> (1,315)
Hydrate

>  <CAS> (1,315)
6035-45-6

>  <URL> (1,315)
http://selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Ibandronate sodium.cdx
csChFnd80/04022413422D

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  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1316

>  <Formula> (1,316)
C9H25NNaO8P2

>  <MolWeight> (1,316)
360.233992

>  <Cat> (1,316)
S3148

>  <Name> (1,316)
Ibandronate sodium monohydrate

>  <Synonyms> (1,316)
BM-21.0955, BM-210955, RPR-102289A

>  <Target> (1,316)
Others

>  <Form> (1,316)
sodium monohydrate

>  <CAS> (1,316)
138926-19-9

>  <URL> (1,316)
http://selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/04022413422D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1317

>  <Formula> (1,317)
C6H15ClN4O2

>  <MolWeight> (1,317)
210.6619

>  <Cat> (1,317)
S3174

>  <Name> (1,317)
L-Arginine HCl (L-Arg)

>  <Synonyms> (1,317)
(S)-(+)-Arginine hydrochloride

>  <Target> (1,317)
NOS

>  <Form> (1,317)
HCl

>  <CAS> (1,317)
1119-34-2

>  <URL> (1,317)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1318

>  <Formula> (1,318)
C12H18Cl2N4OS

>  <MolWeight> (1,318)
337.26852

>  <Cat> (1,318)
S3211

>  <Name> (1,318)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Vitamin

>  <Form> (1,318)
Hydrochloride

>  <CAS> (1,318)
67-03-8

>  <URL> (1,318)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,319)
1319

>  <Formula> (1,319)
C19H25ClN2O

>  <MolWeight> (1,319)
332.8676

>  <Cat> (1,319)
S3050

>  <Name> (1,319)
Palonosetron HCl

>  <Synonyms> (1,319)
RS 25259, RS 25259 197

>  <Target> (1,319)
5-HT Receptor

>  <Form> (1,319)
HCL

>  <CAS> (1,319)
135729-62-3

>  <URL> (1,319)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1320

>  <Formula> (1,320)
C27H32N2O6

>  <MolWeight> (1,320)
480.55278

>  <Cat> (1,320)
S3048

>  <Name> (1,320)
Solifenacin succinate

>  <Synonyms> (1,320)
YM905

>  <Target> (1,320)
AChR

>  <Form> (1,320)
Succinate

>  <CAS> (1,320)
242478-38-2

>  <URL> (1,320)
http://selleckchem.com/products/solifenacin-succinate.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6901    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    6.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,321)
1321

>  <Formula> (1,321)
C19H22Cl2FN3O3

>  <MolWeight> (1,321)
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>  <Cat> (1,321)
S3055

>  <Name> (1,321)
Besifloxacin HCl

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Antibiotics

>  <Form> (1,321)
Hydrochloride

>  <CAS> (1,321)
405165-61-9

>  <URL> (1,321)
http://selleckchem.com/products/besifloxacin-hci.html

$$$$
Amprolium HCl.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,322)
1322

>  <Formula> (1,322)
C14H20Cl2N4

>  <MolWeight> (1,322)
315.2414

>  <Cat> (1,322)
S4144

>  <Name> (1,322)
Amprolium HCl

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Vitamin

>  <Form> (1,322)
Hydrochloride

>  <CAS> (1,322)
137-88-2

>  <URL> (1,322)
http://selleckchem.com/products/amprolium-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,323)
1323

>  <Formula> (1,323)
C65H101N17O16S

>  <MolWeight> (1,323)
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>  <Cat> (1,323)
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>  <Name> (1,323)
Bacitracin

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (1,323)
free base

>  <CAS> (1,323)
1405-87-4

>  <URL> (1,323)
http://selleckchem.com/products/bacitracin.html

$$$$
LDK378.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,324)
1324

>  <Formula> (1,324)
C28H36ClN5O3S

>  <MolWeight> (1,324)
558.13514

>  <Cat> (1,324)
S7083

>  <Name> (1,324)
Ceritinib (LDK378)

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (1,324)
free base

>  <CAS> (1,324)
1032900-25-6

>  <URL> (1,324)
http://selleckchem.com/products/ldk378.html

$$$$
LY2835219.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,325)
1325

>  <Formula> (1,325)
C28H36F2N8O3S

>  <MolWeight> (1,325)
602.6990464

>  <Cat> (1,325)
S7158

>  <Name> (1,325)
Abemaciclib mesylate (LY2835219)

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
CDK

>  <Form> (1,325)
mesylate

>  <CAS> (1,325)
1231930-82-7

>  <URL> (1,325)
http://selleckchem.com/products/ly2835219.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,326)
1326

>  <Formula> (1,326)
C18H20N8NaO8S3

>  <MolWeight> (1,326)
595.58497

>  <Cat> (1,326)
S4158

>  <Name> (1,326)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Antibiotics

>  <Form> (1,326)
disodium salt hemi

>  <CAS> (1,326)
104376-79-6

>  <URL> (1,326)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04022413422D

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   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1327

>  <Formula> (1,327)
C18H32ClN3O8P2

>  <MolWeight> (1,327)
515.862502

>  <Cat> (1,327)
S4157

>  <Name> (1,327)
Chloroquine diphosphate

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (1,327)
diphosphate

>  <CAS> (1,327)
50-63-5

>  <URL> (1,327)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
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  8 15  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 20  1  0  0  0  0
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 18 22  1  6  0  0  0
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 19 24  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1328

>  <Formula> (1,328)
C22H24Cl2N2O8

>  <MolWeight> (1,328)
515.34056

>  <Cat> (1,328)
S4156

>  <Name> (1,328)
Chlortetracycline HCl (NSC 13252)

>  <Synonyms> (1,328)
7-Chlorotetracycline HCl, Aureomycin monohydrochloride

>  <Target> (1,328)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,328)
Hydrochloride

>  <CAS> (1,328)
64-72-2

>  <URL> (1,328)
http://selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C24H34Cl2N2O2

>  <MolWeight> (1,329)
453.44496

>  <Cat> (1,329)
S4137

>  <Name> (1,329)
Eprazinone 2HCl

>  <Synonyms> (1,329)
NSC 317935

>  <Target> (1,329)
Others

>  <Form> (1,329)
HCl

>  <CAS> (1,329)
10402-53-6

>  <URL> (1,329)
http://selleckchem.com/products/eprazinone-2hcl.html

$$$$
Sodium gluconate.cdx
csChFnd80/04022413422D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
1330

>  <Formula> (1,330)
C6H11NaO7

>  <MolWeight> (1,330)
218.13711

>  <Cat> (1,330)
S4174

>  <Name> (1,330)
Sodium Gluconate

>  <Synonyms> (1,330)
527-07-1

>  <Target> (1,330)
Others

>  <Form> (1,330)
Sodium salt

>  <CAS> (1,330)
527-07-1

>  <URL> (1,330)
http://selleckchem.com/products/sodium-gluconate.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1331

>  <Formula> (1,331)
C21H44O3

>  <MolWeight> (1,331)
344.57226

>  <Cat> (1,331)
S3982

>  <Name> (1,331)
Batyl alcohol

>  <Synonyms> (1,331)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,331)
Immunology & Inflammation related

>  <Form> (1,331)
free base

>  <CAS> (1,331)
544-62-7

>  <URL> (1,331)
http://selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1332

>  <Formula> (1,332)
C7H8O2

>  <MolWeight> (1,332)
124.13722

>  <Cat> (1,332)
S3872

>  <Name> (1,332)
Guaiacol

>  <Synonyms> (1,332)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,332)
COX,NF-¦ÊB

>  <Form> (1,332)
free base

>  <CAS> (1,332)
90-05-1

>  <URL> (1,332)
http://selleckchem.com/products/guaiacol.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,333)
1333

>  <Formula> (1,333)
C35H49NO9

>  <MolWeight> (1,333)
627.76486

>  <Cat> (1,333)
S3907

>  <Name> (1,333)
Bulleyaconi cine A

>  <Synonyms> (1,333)
Bulleyaconitine A

>  <Target> (1,333)
Sodium Channel

>  <Form> (1,333)
free base

>  <CAS> (1,333)
107668-79-1

>  <URL> (1,333)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3909 Catalpol.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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M  END
>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C15H22O10

>  <MolWeight> (1,334)
362.32918

>  <Cat> (1,334)
S3909

>  <Name> (1,334)
Catalpol

>  <Synonyms> (1,334)
Catalpinoside, Digitalis purpurea L

>  <Target> (1,334)
Others

>  <Form> (1,334)
free base

>  <CAS> (1,334)
2415-24-9

>  <URL> (1,334)
http://selleckchem.com/products/catalpol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C42H72O14

>  <MolWeight> (1,335)
801.01268

>  <Cat> (1,335)
S3923

>  <Name> (1,335)
Ginsenoside Rg1

>  <Synonyms> (1,335)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,335)
Beta Amyloid,NF-¦ÊB

>  <Form> (1,335)
free base

>  <CAS> (1,335)
22427-39-0

>  <URL> (1,335)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,336)
1336

>  <Formula> (1,336)
C54H92O23

>  <MolWeight> (1,336)
1109.29448

>  <Cat> (1,336)
S3924

>  <Name> (1,336)
Ginsenoside Rb1

>  <Synonyms> (1,336)
Gypenoside ¢ó

>  <Target> (1,336)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,336)
free base

>  <CAS> (1,336)
41753-43-9

>  <URL> (1,336)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  8  2  0  0  0  0
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 10 14  2  0  0  0  0
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 15 17  1  0  0  0  0
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  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1337

>  <Formula> (1,337)
C17H21NO3

>  <MolWeight> (1,337)
287.35354

>  <Cat> (1,337)
S3866

>  <Name> (1,337)
Galanthamine

>  <Synonyms> (1,337)
Galantamine, Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,337)
AChR

>  <Form> (1,337)
free base

>  <CAS> (1,337)
357-70-0

>  <URL> (1,337)
http://selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C13H12N2O

>  <MolWeight> (1,338)
212.24718

>  <Cat> (1,338)
S3868

>  <Name> (1,338)
Harmine

>  <Synonyms> (1,338)
Telepathine

>  <Target> (1,338)
MAO,PPAR

>  <Form> (1,338)
free base

>  <CAS> (1,338)
442-51-3

>  <URL> (1,338)
http://selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C7H14O6

>  <MolWeight> (1,339)
194.18246

>  <Cat> (1,339)
S3870

>  <Name> (1,339)
D-Pinitol

>  <Synonyms> (1,339)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,339)
Influenza Virus

>  <Form> (1,339)
free base

>  <CAS> (1,339)
10284-63-6

>  <URL> (1,339)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,340)
1340

>  <Formula> (1,340)
C6H12O6

>  <MolWeight> (1,340)
180.15588

>  <Cat> (1,340)
S3849

>  <Name> (1,340)
D-Galactose

>  <Synonyms> (1,340)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,340)
Others

>  <Form> (1,340)
free base

>  <CAS> (1,340)
59-23-4

>  <URL> (1,340)
http://selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/04022413422D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,341)
1341

>  <Formula> (1,341)
C6H15NO9S

>  <MolWeight> (1,341)
277.2496

>  <Cat> (1,341)
S3850

>  <Name> (1,341)
Glucosamine sulfate

>  <Synonyms> (1,341)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,341)
Others

>  <Form> (1,341)
sulfate

>  <CAS> (1,341)
29031-19-4

>  <URL> (1,341)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1342

>  <Formula> (1,342)
C10H16O

>  <MolWeight> (1,342)
152.23344

>  <Cat> (1,342)
S3851

>  <Name> (1,342)
Camphor

>  <Synonyms> (1,342)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,342)
TRP Channel

>  <Form> (1,342)
free base

>  <CAS> (1,342)
76-22-2

>  <URL> (1,342)
http://selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
1343

>  <Formula> (1,343)
C21H26ClNO4

>  <MolWeight> (1,343)
391.88844

>  <Cat> (1,343)
S3854

>  <Name> (1,343)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (1,343)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (1,343)
ADC Cytotoxin,Dopamine Receptor

>  <Form> (1,343)
hydrochloride

>  <CAS> (1,343)
6024-85-7

>  <URL> (1,343)
http://selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3856 Allantoin.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1344

>  <Formula> (1,344)
C4H6N4O3

>  <MolWeight> (1,344)
158.11544

>  <Cat> (1,344)
S3856

>  <Name> (1,344)
Allantoin

>  <Synonyms> (1,344)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,344)
Others

>  <Form> (1,344)
free base

>  <CAS> (1,344)
97-59-6

>  <URL> (1,344)
http://selleckchem.com/products/allantoin.html

$$$$
S3858 Lawsone.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1345

>  <Formula> (1,345)
C10H6O3

>  <MolWeight> (1,345)
174.15284

>  <Cat> (1,345)
S3858

>  <Name> (1,345)
Lawsone

>  <Synonyms> (1,345)
Hennotannic acid, 2-hydroxy-1,4-naphthoquinone

>  <Target> (1,345)
Others

>  <Form> (1,345)
free base

>  <CAS> (1,345)
83-72-7

>  <URL> (1,345)
http://selleckchem.com/products/lawsone.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1346

>  <Formula> (1,346)
C15H24N2O

>  <MolWeight> (1,346)
248.36386

>  <Cat> (1,346)
S3895

>  <Name> (1,346)
Sophoridine

>  <Synonyms> (1,346)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,346)
Apoptosis related

>  <Form> (1,346)
free base

>  <CAS> (1,346)
6882-68-4

>  <URL> (1,346)
http://selleckchem.com/products/sophoridine.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1347

>  <Formula> (1,347)
C20H16N2O5

>  <MolWeight> (1,347)
364.35144

>  <Cat> (1,347)
S3898

>  <Name> (1,347)
Hydroxy Camptothecine

>  <Synonyms> (1,347)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,347)
Topoisomerase

>  <Form> (1,347)
free base

>  <CAS> (1,347)
64439-81-2

>  <URL> (1,347)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1348

>  <Formula> (1,348)
C30H48O4

>  <MolWeight> (1,348)
472.69972

>  <Cat> (1,348)
S3899

>  <Name> (1,348)
Hederagenin

>  <Synonyms> (1,348)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,348)
COX,NF-¦ÊB,NOS

>  <Form> (1,348)
free base

>  <CAS> (1,348)
465-99-6

>  <URL> (1,348)
http://selleckchem.com/products/hederagenin.html

$$$$
S3876 Indigo.cdx
csChFnd80/04022413422D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C16H10N2O2

>  <MolWeight> (1,349)
262.2628

>  <Cat> (1,349)
S3876

>  <Name> (1,349)
Indigo

>  <Synonyms> (1,349)
Indigotin

>  <Target> (1,349)
Dyes

>  <Form> (1,349)
free base

>  <CAS> (1,349)
482-89-3

>  <URL> (1,349)
http://selleckchem.com/products/indigo.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1350

>  <Formula> (1,350)
C15H14O4

>  <MolWeight> (1,350)
258.26926

>  <Cat> (1,350)
S4779

>  <Name> (1,350)
Menadiol Diacetate

>  <Synonyms> (1,350)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,350)
Vitamin

>  <Form> (1,350)
free base

>  <CAS> (1,350)
573-20-6

>  <URL> (1,350)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1351

>  <Formula> (1,351)
C8H7NS

>  <MolWeight> (1,351)
149.21288

>  <Cat> (1,351)
S4783

>  <Name> (1,351)
Benzyl isothiocyanate

>  <Synonyms> (1,351)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,351)
Antibiotics

>  <Form> (1,351)
free base

>  <CAS> (1,351)
622-78-6

>  <URL> (1,351)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C11H12N2O3

>  <MolWeight> (1,352)
220.22458

>  <Cat> (1,352)
S4769

>  <Name> (1,352)
L-5-Hydroxytryptophan

>  <Synonyms> (1,352)
L-oxitriptan

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
4350-09-8

>  <URL> (1,352)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C12H16O3

>  <MolWeight> (1,353)
208.25364

>  <Cat> (1,353)
S4772

>  <Name> (1,353)
alpha-Asarone

>  <Synonyms> (1,353)
trans-Asarone

>  <Target> (1,353)
GABA Receptor

>  <Form> (1,353)
free base

>  <CAS> (1,353)
2883-98-9

>  <URL> (1,353)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C10H14N2O5

>  <MolWeight> (1,354)
242.22856

>  <Cat> (1,354)
S4803

>  <Name> (1,354)
Thymidine (NSC 21548)

>  <Synonyms> (1,354)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (1,354)
DNA/RNA Synthesis

>  <Form> (1,354)
free base

>  <CAS> (1,354)
50-89-5

>  <URL> (1,354)
http://selleckchem.com/products/thymidine.html

$$$$
S4768 Melibiose.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,355)
1355

>  <Formula> (1,355)
C12H22O11

>  <MolWeight> (1,355)
342.29648

>  <Cat> (1,355)
S4768

>  <Name> (1,355)
Melibiose

>  <Synonyms> (1,355)
Galalpha1-6Glcbeta

>  <Target> (1,355)
Others

>  <Form> (1,355)
free base

>  <CAS> (1,355)
585-99-9

>  <URL> (1,355)
http://selleckchem.com/products/melibiose.html

$$$$
S3950 Maltitol.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    6.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5956    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4872    7.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    6.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2956    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    7.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    8.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    8.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    8.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
1356

>  <Formula> (1,356)
C12H24O11

>  <MolWeight> (1,356)
344.31236

>  <Cat> (1,356)
S3950

>  <Name> (1,356)
Maltitol

>  <Synonyms> (1,356)
Maltisorb, 4-O-¦Á-glucopyranosyl-D-sorbitol

>  <Target> (1,356)
Others

>  <Form> (1,356)
free base

>  <CAS> (1,356)
585-88-6

>  <URL> (1,356)
http://selleckchem.com/products/maltitol.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/04022413422D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
1357

>  <Formula> (1,357)
C76H52O46

>  <MolWeight> (1,357)
1701.19848

>  <Cat> (1,357)
S3951

>  <Name> (1,357)
Tannic acid

>  <Synonyms> (1,357)
Gallotannic acid

>  <Target> (1,357)
CXCR

>  <Form> (1,357)
free base

>  <CAS> (1,357)
1401-55-4

>  <URL> (1,357)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,358)
1358

>  <Formula> (1,358)
C15H10O2

>  <MolWeight> (1,358)
222.2387

>  <Cat> (1,358)
S3967

>  <Name> (1,358)
Flavone

>  <Synonyms> (1,358)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,358)
Apoptosis related

>  <Form> (1,358)
free base

>  <CAS> (1,358)
525-82-6

>  <URL> (1,358)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/04022413422D

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    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
1359

>  <Formula> (1,359)
C7H6O4

>  <MolWeight> (1,359)
154.12014

>  <Cat> (1,359)
S3975

>  <Name> (1,359)
Protocatechuic acid

>  <Synonyms> (1,359)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,359)
Apoptosis related

>  <Form> (1,359)
free base

>  <CAS> (1,359)
99-50-3

>  <URL> (1,359)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,360)
1360

>  <Formula> (1,360)
C10H18O

>  <MolWeight> (1,360)
154.24932

>  <Cat> (1,360)
S3977

>  <Name> (1,360)
(-)-Borneol

>  <Synonyms> (1,360)
L-Borneol

>  <Target> (1,360)
GABA Receptor

>  <Form> (1,360)
free base

>  <CAS> (1,360)
464-45-9

>  <URL> (1,360)
http://selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,361)
1361

>  <Formula> (1,361)
C8H11NO3

>  <MolWeight> (1,361)
169.17784

>  <Cat> (1,361)
S3980

>  <Name> (1,361)
Pyridoxine

>  <Synonyms> (1,361)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,361)
Vitamin

>  <Form> (1,361)
free base

>  <CAS> (1,361)
65-23-6

>  <URL> (1,361)
http://selleckchem.com/products/pyridoxine.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,362)
1362

>  <Formula> (1,362)
C20H22N4O10S

>  <MolWeight> (1,362)
510.47448

>  <Cat> (1,362)
S4813

>  <Name> (1,362)
Cefuroxime axetil

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Antibiotics,Bacterial

>  <Form> (1,362)
free base

>  <CAS> (1,362)
64544-07-6

>  <URL> (1,362)
http://selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
1363

>  <Formula> (1,363)
C2H3KO2

>  <MolWeight> (1,363)
98.14232

>  <Cat> (1,363)
S4843

>  <Name> (1,363)
Potassium acetate

>  <Synonyms> (1,363)
Diuretic salt, Potassium ethanoate

>  <Target> (1,363)
Fungal

>  <Form> (1,363)
potassium salt

>  <CAS> (1,363)
127-08-2

>  <URL> (1,363)
http://selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/04022413422D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
1364

>  <Formula> (1,364)
C23H32ClN5O9S2

>  <MolWeight> (1,364)
622.11128

>  <Cat> (1,364)
S4844

>  <Name> (1,364)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Bacterial

>  <Form> (1,364)
hydrochloride, hydrate

>  <CAS> (1,364)
147816-24-8

>  <URL> (1,364)
http://selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,365)
1365

>  <Formula> (1,365)
C18H25Cl2N9O4S3

>  <MolWeight> (1,365)
598.55

>  <Cat> (1,365)
S5005

>  <Name> (1,365)
Cefotiam hydrochloride

>  <Synonyms> (1,365)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,365)
Anti-infection

>  <Form> (1,365)
dihydrochloride

>  <CAS> (1,365)
66309-69-1

>  <URL> (1,365)
http://selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 11  2  0  0  0  0
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  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
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 11 15  1  0  0  0  0
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 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
1366

>  <Formula> (1,366)
C11H13BrN2O5

>  <MolWeight> (1,366)
333.13532

>  <Cat> (1,366)
S5009

>  <Name> (1,366)
Brivudine

>  <Synonyms> (1,366)
BVDU

>  <Target> (1,366)
CMV

>  <Form> (1,366)
free base

>  <CAS> (1,366)
69304-47-8

>  <URL> (1,366)
http://selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,367)
1367

>  <Formula> (1,367)
C8H8O3

>  <MolWeight> (1,367)
152.14732

>  <Cat> (1,367)
S3985

>  <Name> (1,367)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,367)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,367)
Fungal

>  <Form> (1,367)
free base

>  <CAS> (1,367)
99-76-3

>  <URL> (1,367)
http://selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1368

>  <Formula> (1,368)
C5H10O5

>  <MolWeight> (1,368)
150.1299

>  <Cat> (1,368)
S3986

>  <Name> (1,368)
L-Arabinose

>  <Synonyms> (1,368)
L-Ara

>  <Target> (1,368)
Others

>  <Form> (1,368)
free base

>  <CAS> (1,368)
87-72-9

>  <URL> (1,368)
http://selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,369)
1369

>  <Formula> (1,369)
C11H12N2O2

>  <MolWeight> (1,369)
204.22518

>  <Cat> (1,369)
S3987

>  <Name> (1,369)
L-Tryptophan

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
free base

>  <CAS> (1,369)
73-22-3

>  <URL> (1,369)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/04022413422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
1370

>  <Formula> (1,370)
C12H26O13

>  <MolWeight> (1,370)
378.32704

>  <Cat> (1,370)
S3992

>  <Name> (1,370)
D-(+)-Trehalose dihydrate

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Others

>  <Form> (1,370)
dihydrate

>  <CAS> (1,370)
6138-23-4

>  <URL> (1,370)
http://selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
1371

>  <Formula> (1,371)
C15H18

>  <MolWeight> (1,371)
198.30342

>  <Cat> (1,371)
S3995

>  <Name> (1,371)
Guaiazulene

>  <Synonyms> (1,371)
Azulon, Vetivazulen

>  <Target> (1,371)
Others

>  <Form> (1,371)
free base

>  <CAS> (1,371)
489-84-9

>  <URL> (1,371)
http://selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1372

>  <Formula> (1,372)
C8H14O2S2

>  <MolWeight> (1,372)
206.32556

>  <Cat> (1,372)
S3996

>  <Name> (1,372)
Thioctic acid

>  <Synonyms> (1,372)
DL-¦Á-Lipoic Acid

>  <Target> (1,372)
Others

>  <Form> (1,372)
free base

>  <CAS> (1,372)
1077-28-7

>  <URL> (1,372)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,373)
1373

>  <Formula> (1,373)
C7H11NO4

>  <MolWeight> (1,373)
173.16654

>  <Cat> (1,373)
S3997

>  <Name> (1,373)
Oxaceprol

>  <Synonyms> (1,373)
N-acetyl-L-hydroxyproline

>  <Target> (1,373)
Immunology & Inflammation related

>  <Form> (1,373)
free base

>  <CAS> (1,373)
33996-33-7

>  <URL> (1,373)
http://selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,374)
1374

>  <Formula> (1,374)
C8H14O2S2

>  <MolWeight> (1,374)
206.32556

>  <Cat> (1,374)
S3998

>  <Name> (1,374)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,374)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,374)
LTR,NF-¦ÊB

>  <Form> (1,374)
free base

>  <CAS> (1,374)
1200-22-2

>  <URL> (1,374)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    4.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4293    7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    7.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    8.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    9.3925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472    4.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    5.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5633    5.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
 15  4  1  0  0  0  0
  4 26  1  6  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 13  5  2  0  0  0  0
 12  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7 10  1  0  0  0  0
 17  7  2  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
 19 10  2  0  0  0  0
 22 11  1  0  0  0  0
 14 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 23  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C13H13N5O5S2

>  <MolWeight> (1,375)
383.40282

>  <Cat> (1,375)
S4812

>  <Name> (1,375)
Ceftizoxime

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Antibiotics

>  <Form> (1,375)
free base

>  <CAS> (1,375)
68401-81-0

>  <URL> (1,375)
http://selleckchem.com/products/ceftizoxime.html

$$$$
S4817 Atenolol.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1376

>  <Formula> (1,376)
C14H22N2O3

>  <MolWeight> (1,376)
266.33608

>  <Cat> (1,376)
S4817

>  <Name> (1,376)
Atenolol

>  <Synonyms> (1,376)
Tenormin, Normiten, Blokium

>  <Target> (1,376)
Adrenergic Receptor

>  <Form> (1,376)
free base

>  <CAS> (1,376)
29122-68-7

>  <URL> (1,376)
http://selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/04022413422D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2307    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,377)
1377

>  <Formula> (1,377)
C21H37ClN4O8S

>  <MolWeight> (1,377)
541.05848

>  <Cat> (1,377)
S4838

>  <Name> (1,377)
Acotiamide hydrochloride

>  <Synonyms> (1,377)
YM-443 HCl, Z-338 HCl

>  <Target> (1,377)
AChR

>  <Form> (1,377)
hydrochloride trihydrate

>  <CAS> (1,377)
773092-05-0

>  <URL> (1,377)
http://selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,378)
1378

>  <Formula> (1,378)
C36H35BrN2O6

>  <MolWeight> (1,378)
671.5769

>  <Cat> (1,378)
S4854

>  <Name> (1,378)
Bedaquiline fumarate

>  <Synonyms> (1,378)
TMC-207

>  <Target> (1,378)
Bacterial

>  <Form> (1,378)
fumarate

>  <CAS> (1,378)
845533-86-0

>  <URL> (1,378)
http://selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,379)
1379

>  <Formula> (1,379)
C35H46ClN5O9S

>  <MolWeight> (1,379)
748.28584

>  <Cat> (1,379)
S4935

>  <Name> (1,379)
Asunaprevir (BMS-650032)

>  <Synonyms> (1,379)
BMS-650032

>  <Target> (1,379)
HCV Protease

>  <Form> (1,379)
free base

>  <CAS> (1,379)
630420-16-5

>  <URL> (1,379)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,380)
1380

>  <Formula> (1,380)
C25H25F3N4O6

>  <MolWeight> (1,380)
534.4844096

>  <Cat> (1,380)
S5007

>  <Name> (1,380)
Delamanid

>  <Synonyms> (1,380)
OPC-67683

>  <Target> (1,380)
Bacterial

>  <Form> (1,380)
free base

>  <CAS> (1,380)
681492-22-8

>  <URL> (1,380)
http://selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,381)
1381

>  <Formula> (1,381)
C38H47N5O7S2

>  <MolWeight> (1,381)
749.93908

>  <Cat> (1,381)
S5015

>  <Name> (1,381)
Simeprevir (TMC435)

>  <Synonyms> (1,381)
TMC-435350

>  <Target> (1,381)
HCV Protease

>  <Form> (1,381)
free base

>  <CAS> (1,381)
923604-59-5

>  <URL> (1,381)
http://selleckchem.com/products/simeprevir.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/04022413422D

 53 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,382)
1382

>  <Formula> (1,382)
C37H70N2O12

>  <MolWeight> (1,382)
734.9579

>  <Cat> (1,382)
S4978

>  <Name> (1,382)
Azathramycin

>  <Synonyms> (1,382)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,382)
Antibiotics

>  <CAS> (1,382)
76801-85-9

>  <URL> (1,382)
http://selleckchem.com/products/azathramycin.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,383)
C31H42N6O3

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>  <Cat> (1,383)
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>  <Name> (1,383)
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>  <Synonyms> (1,383)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,383)
GHSR

>  <Form> (1,383)
free base

>  <CAS> (1,383)
249921-19-5

>  <URL> (1,383)
http://selleckchem.com/products/anamorelin.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,384)
1384

>  <Formula> (1,384)
C14H11ClN2O4S

>  <MolWeight> (1,384)
338.76614

>  <Cat> (1,384)
S3074

>  <Name> (1,384)
Chlorthalidone

>  <Synonyms> (1,384)
Chlortalidone

>  <Target> (1,384)
Sodium Channel

>  <Form> (1,384)
free base

>  <CAS> (1,384)
77-36-1

>  <URL> (1,384)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,385)
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>  <Formula> (1,385)
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S3843

>  <Name> (1,385)
Madecassoside

>  <Synonyms> (1,385)
Asiaticoside A

>  <Target> (1,385)
Others

>  <Form> (1,385)
free base

>  <CAS> (1,385)
34540-22-2

>  <URL> (1,385)
http://selleckchem.com/products/madecassoside.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/04022413422D

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    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,386)
1386

>  <Formula> (1,386)
C14H21ClN2O3

>  <MolWeight> (1,386)
300.78114

>  <Cat> (1,386)
S4867

>  <Name> (1,386)
Propacetamol hydrochloride

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Others

>  <Form> (1,386)
hydrochloride

>  <CAS> (1,386)
66532-86-3

>  <URL> (1,386)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,387)
1387

>  <Formula> (1,387)
C32H29F5N3NaO5

>  <MolWeight> (1,387)
653.571546

>  <Cat> (1,387)
S4896

>  <Name> (1,387)
Elagolix Sodium

>  <Synonyms> (1,387)
NBI-56418, ABT-620

>  <Target> (1,387)
GNRH Receptor

>  <Form> (1,387)
sodium

>  <CAS> (1,387)
832720-36-2

>  <URL> (1,387)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/04022413422D

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    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,388)
1388

>  <Formula> (1,388)
C32H51NO8S

>  <MolWeight> (1,388)
609.81424

>  <Cat> (1,388)
S4988

>  <Name> (1,388)
Tiamulin fumarate

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Ribosomal Peptidyl Transferase

>  <Form> (1,388)
fumarate

>  <CAS> (1,388)
55297-96-6

>  <URL> (1,388)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S5023 Nadolol.cdx
csChFnd80/04022413422D

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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
1389

>  <Formula> (1,389)
C17H27NO4

>  <MolWeight> (1,389)
309.40058

>  <Cat> (1,389)
S5023

>  <Name> (1,389)
Nadolol

>  <Synonyms> (1,389)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,389)
Adrenergic Receptor

>  <Form> (1,389)
free base

>  <CAS> (1,389)
42200-33-9

>  <URL> (1,389)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1390

>  <Formula> (1,390)
C21H20O10

>  <MolWeight> (1,390)
432.3775

>  <Cat> (1,390)
S3776

>  <Name> (1,390)
Sophoricoside

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Immunology & Inflammation related

>  <CAS> (1,390)
152-95-4

>  <URL> (1,390)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
1391

>  <Formula> (1,391)
C23H30BrNO3

>  <MolWeight> (1,391)
448.3932

>  <Cat> (1,391)
S4834

>  <Name> (1,391)
Propantheline bromide

>  <Synonyms> (1,391)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,391)
AChR

>  <Form> (1,391)
bromide

>  <CAS> (1,391)
50-34-0

>  <URL> (1,391)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4877 Eperisone hydrochloride.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8592    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0655    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    2.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    4.6882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
1392

>  <Formula> (1,392)
C17H26ClNO

>  <MolWeight> (1,392)
295.84744

>  <Cat> (1,392)
S4877

>  <Name> (1,392)
Eperisone hydrochloride

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
hydrochloride

>  <CAS> (1,392)
56839-43-1

>  <URL> (1,392)
http://selleckchem.com/products/eperisone-hydrochloride.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
1393

>  <Formula> (1,393)
C17H23ClN2OS

>  <MolWeight> (1,393)
338.89532

>  <Cat> (1,393)
S4878

>  <Name> (1,393)
Neticonazole Hydrochloride

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Fungal

>  <Form> (1,393)
hydrochloride

>  <CAS> (1,393)
130773-02-3

>  <URL> (1,393)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4991 Valpromide.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
1394

>  <Formula> (1,394)
C8H17NO

>  <MolWeight> (1,394)
143.22668

>  <Cat> (1,394)
S4991

>  <Name> (1,394)
Valpromide

>  <Synonyms> (1,394)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,394)
Epoxide Hydrolase

>  <Form> (1,394)
free base

>  <CAS> (1,394)
2430-27-5

>  <URL> (1,394)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/04022413422D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,395)
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>  <Formula> (1,395)
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>  <MolWeight> (1,395)
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>  <Cat> (1,395)
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>  <Name> (1,395)
Methylcobalamin

>  <Synonyms> (1,395)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,395)
Vitamin

>  <Form> (1,395)
inner salt

>  <CAS> (1,395)
13422-55-4

>  <URL> (1,395)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,396)
1396

>  <Formula> (1,396)
C12H10F3N3O4

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>  <Cat> (1,396)
S4836

>  <Name> (1,396)
Nilutamide

>  <Synonyms> (1,396)
RU23908

>  <Target> (1,396)
Androgen Receptor

>  <CAS> (1,396)
63612-50-0

>  <URL> (1,396)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/04022413422D

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>  <Formula> (1,397)
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>  <Cat> (1,397)
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Ibudilast

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PDE

>  <Form> (1,397)
free base

>  <CAS> (1,397)
50847-11-5

>  <URL> (1,397)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,398)
1398

>  <Formula> (1,398)
C88H100Cl2N10O28

>  <MolWeight> (1,398)
1816.6918

>  <Cat> (1,398)
S4848

>  <Name> (1,398)
Dalbavancin

>  <Synonyms> (1,398)
Zeven, BI 397, MDL 63397

>  <Target> (1,398)
Antibiotics,Bacterial

>  <Form> (1,398)
free base

>  <CAS> (1,398)
171500-79-1

>  <URL> (1,398)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/04022413422D

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    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6607    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
1399

>  <Formula> (1,399)
C28H54GdN5O20

>  <MolWeight> (1,399)
937.99986

>  <Cat> (1,399)
S4852

>  <Name> (1,399)
Gadopentetate Dimeglumine

>  <Synonyms> (1,399)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,399)
Others

>  <Form> (1,399)
dimeglumine salt

>  <CAS> (1,399)
86050-77-3

>  <URL> (1,399)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
1400

>  <Formula> (1,400)
C9H13N3O

>  <MolWeight> (1,400)
179.21902

>  <Cat> (1,400)
S4856

>  <Name> (1,400)
Iproniazid

>  <Synonyms> (1,400)
Marsilid, Iprazid

>  <Target> (1,400)
MAO

>  <Form> (1,400)
free base

>  <CAS> (1,400)
54-92-2

>  <URL> (1,400)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1401

>  <Formula> (1,401)
C23H30ClNO3

>  <MolWeight> (1,401)
403.9422

>  <Cat> (1,401)
S4931

>  <Name> (1,401)
Propiverine hydrochloride

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
AChR,Calcium Channel

>  <Form> (1,401)
HCl

>  <CAS> (1,401)
54556-98-8

>  <URL> (1,401)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
1402

>  <Formula> (1,402)
C10H14N4O3

>  <MolWeight> (1,402)
238.24316

>  <Cat> (1,402)
S4932

>  <Name> (1,402)
Proxyphylline

>  <Synonyms> (1,402)
Monophylline, Spasmolysin

>  <Target> (1,402)
Adenosine Receptor

>  <Form> (1,402)
free base

>  <CAS> (1,402)
603-00-9

>  <URL> (1,402)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,403)
1403

>  <Formula> (1,403)
C23H38O

>  <MolWeight> (1,403)
330.54722

>  <Cat> (1,403)
S5006

>  <Name> (1,403)
Teprenone

>  <Synonyms> (1,403)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,403)
HSP (HSP90)

>  <CAS> (1,403)
6809-52-5

>  <URL> (1,403)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,404)
1404

>  <Formula> (1,404)
C36H64Cl2N4

>  <MolWeight> (1,404)
623.82616

>  <Cat> (1,404)
S5012

>  <Name> (1,404)
Octenidine Dihydrochloride

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Bacterial

>  <Form> (1,404)
Dihydrochloride

>  <CAS> (1,404)
70775-75-6

>  <URL> (1,404)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5013 Ioversol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,405)
1405

>  <Formula> (1,405)
C18H24I3N3O9

>  <MolWeight> (1,405)
807.11127

>  <Cat> (1,405)
S5013

>  <Name> (1,405)
Ioversol

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Others

>  <CAS> (1,405)
87771-40-2

>  <URL> (1,405)
http://selleckchem.com/products/lversol.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,406)
1406

>  <Formula> (1,406)
C21H27Cl3N2O3

>  <MolWeight> (1,406)
461.80968

>  <Cat> (1,406)
S4849

>  <Name> (1,406)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,406)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,406)
Histamine Receptor

>  <Form> (1,406)
dihydrochloride

>  <CAS> (1,406)
130018-87-0

>  <URL> (1,406)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,407)
1407

>  <Formula> (1,407)
C9H17NO

>  <MolWeight> (1,407)
155.23738

>  <Cat> (1,407)
S4859

>  <Name> (1,407)
TriacetonaMine

>  <Synonyms> (1,407)
2,2,6,6-Tetramethyl-4-piperidinone; Tempidon; Tmpone; Odoratine; Vincubine

>  <Target> (1,407)
ADC Cytotoxin

>  <Form> (1,407)
free base

>  <CAS> (1,407)
826-36-8

>  <URL> (1,407)
http://selleckchem.com/products/triacetonamine.html

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/04022413422D

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    7.1233    6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    7.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
1408

>  <Formula> (1,408)
C19H26N6O6

>  <MolWeight> (1,408)
434.44634

>  <Cat> (1,408)
S4868

>  <Name> (1,408)
Xanthinol Nicotinate

>  <Synonyms> (1,408)
Complamin, Angioamin

>  <Target> (1,408)
Others

>  <Form> (1,408)
Nicotinate

>  <CAS> (1,408)
437-74-1

>  <URL> (1,408)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1409

>  <Formula> (1,409)
C10H10N3NaO3S

>  <MolWeight> (1,409)
275.25947

>  <Cat> (1,409)
S4869

>  <Name> (1,409)
Sulfamethoxazole sodium

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Antibiotics,Bacterial

>  <Form> (1,409)
sodium

>  <CAS> (1,409)
4563-84-2

>  <URL> (1,409)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1410

>  <Formula> (1,410)
C15H14Cl3N5

>  <MolWeight> (1,410)
370.66416

>  <Cat> (1,410)
S4876

>  <Name> (1,410)
Robenidine Hydrochloride

>  <Synonyms> (1,410)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,410)
Parasite

>  <Form> (1,410)
hydrochloride

>  <CAS> (1,410)
25875-50-7

>  <URL> (1,410)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (1,411)
1411

>  <Formula> (1,411)
C6H5O5RS-

>  <MolWeight> (1,411)
189.1659

>  <Cat> (1,411)
S4881

>  <Name> (1,411)
Calcium Dobesilate

>  <Synonyms> (1,411)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (1,411)
Others

>  <Form> (1,411)
Dobesilate

>  <CAS> (1,411)
20123-80-2

>  <URL> (1,411)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4940 Maltol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1412

>  <Formula> (1,412)
C6H6O3

>  <MolWeight> (1,412)
126.11004

>  <Cat> (1,412)
S4940

>  <Name> (1,412)
Maltol

>  <Synonyms> (1,412)
Larixinic acid, Palatone, Veltol

>  <Target> (1,412)
Antioxidant

>  <CAS> (1,412)
118-71-8

>  <URL> (1,412)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,413)
1413

>  <Formula> (1,413)
C4H4O4

>  <MolWeight> (1,413)
116.07216

>  <Cat> (1,413)
S4952

>  <Name> (1,413)
Fumaric acid

>  <Synonyms> (1,413)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,413)
Others

>  <Form> (1,413)
free base

>  <CAS> (1,413)
110-17-8

>  <URL> (1,413)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,414)
1414

>  <Formula> (1,414)
C18H16O7

>  <MolWeight> (1,414)
344.31544

>  <Cat> (1,414)
S4953

>  <Name> (1,414)
Usnic acid

>  <Synonyms> (1,414)
Usniacin

>  <Target> (1,414)
Akt,ERK

>  <Form> (1,414)
free base

>  <CAS> (1,414)
125-46-2

>  <URL> (1,414)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4969 Tropine.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
1415

>  <Formula> (1,415)
C8H15NO

>  <MolWeight> (1,415)
141.2108

>  <Cat> (1,415)
S4969

>  <Name> (1,415)
Tropine

>  <Synonyms> (1,415)
Pseudotropine, 3alpha-Tropanol

>  <Target> (1,415)
Others

>  <Form> (1,415)
free base

>  <CAS> (1,415)
120-29-6

>  <URL> (1,415)
http://selleckchem.com/products/tropine.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    5.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1416

>  <Formula> (1,416)
C34H30N2O6S

>  <MolWeight> (1,416)
594.6768

>  <Cat> (1,416)
S2501

>  <Name> (1,416)
Pyrantel Pamoate

>  <Synonyms> (1,416)
Pyrantel Embonate

>  <Target> (1,416)
Parasite

>  <Form> (1,416)
salt

>  <CAS> (1,416)
22204-24-6

>  <URL> (1,416)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/04022413422D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1417

>  <Formula> (1,417)
C3H8ClNO2S

>  <MolWeight> (1,417)
157.61912

>  <Cat> (1,417)
S4815

>  <Name> (1,417)
L-Cysteine HCl

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
Others

>  <Form> (1,417)
hydrochloride

>  <CAS> (1,417)
52-89-1

>  <URL> (1,417)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1418

>  <Formula> (1,418)
C11H8I3N2NaO4

>  <MolWeight> (1,418)
635.8954

>  <Cat> (1,418)
S4816

>  <Name> (1,418)
Diatrizoate sodium

>  <Synonyms> (1,418)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,418)
Others

>  <Form> (1,418)
sodium

>  <CAS> (1,418)
737-31-5

>  <URL> (1,418)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
1419

>  <Formula> (1,419)
C7H5NO3S

>  <MolWeight> (1,419)
183.1845

>  <Cat> (1,419)
S4819

>  <Name> (1,419)
Saccharin

>  <Synonyms> (1,419)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,419)
Others

>  <Form> (1,419)
free base

>  <CAS> (1,419)
81-07-2

>  <URL> (1,419)
http://selleckchem.com/products/saccharin.html

$$$$
S4830 Maltose.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,420)
1420

>  <Formula> (1,420)
C12H22O11

>  <MolWeight> (1,420)
342.29648

>  <Cat> (1,420)
S4830

>  <Name> (1,420)
Maltose

>  <Synonyms> (1,420)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (1,420)
Others

>  <Form> (1,420)
free base

>  <CAS> (1,420)
69-79-4

>  <URL> (1,420)
http://selleckchem.com/products/maltose.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
1421

>  <Formula> (1,421)
C19H30O5

>  <MolWeight> (1,421)
338.4385

>  <Cat> (1,421)
S4831

>  <Name> (1,421)
Piperonyl butoxide

>  <Synonyms> (1,421)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (1,421)
P450 (e.g. CYP17)

>  <CAS> (1,421)
51-03-6

>  <URL> (1,421)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
1422

>  <Formula> (1,422)
C15H15NO3

>  <MolWeight> (1,422)
257.2845

>  <Cat> (1,422)
S4832

>  <Name> (1,422)
Tolmetin

>  <Synonyms> (1,422)
Tolectin

>  <Target> (1,422)
Immunology & Inflammation related

>  <Form> (1,422)
free base

>  <CAS> (1,422)
26171-23-3

>  <URL> (1,422)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1423

>  <Formula> (1,423)
C16H13Cl2NO4

>  <MolWeight> (1,423)
354.18472

>  <Cat> (1,423)
S4835

>  <Name> (1,423)
Aceclofenac

>  <Synonyms> (1,423)
Preservex, Airtal

>  <Target> (1,423)
Immunology & Inflammation related

>  <Form> (1,423)
free base

>  <CAS> (1,423)
89796-99-6

>  <URL> (1,423)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1424

>  <Formula> (1,424)
C21H25ClFN3O3

>  <MolWeight> (1,424)
421.8929032

>  <Cat> (1,424)
S4839

>  <Name> (1,424)
Mosapride

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
5-HT Receptor

>  <CAS> (1,424)
112885-41-3

>  <URL> (1,424)
http://selleckchem.com/products/mosapride.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
1425

>  <Formula> (1,425)
C9H7NO2

>  <MolWeight> (1,425)
161.15738

>  <Cat> (1,425)
S4860

>  <Name> (1,425)
Indole-3-carboxylic acid

>  <Synonyms> (1,425)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (1,425)
Others

>  <CAS> (1,425)
771-50-6

>  <URL> (1,425)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,426)
1426

>  <Formula> (1,426)
C8H12NO7P

>  <MolWeight> (1,426)
265.157141

>  <Cat> (1,426)
S4871

>  <Name> (1,426)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Vitamin

>  <Form> (1,426)
hydrate

>  <CAS> (1,426)
41468-25-1

>  <URL> (1,426)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/04022413422D

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   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,427)
1427

>  <Formula> (1,427)
C18H15Cl2N5O5S3

>  <MolWeight> (1,427)
548.4432

>  <Cat> (1,427)
S4874

>  <Name> (1,427)
Cefazedone

>  <Synonyms> (1,427)
Refosporen, Cefazedonum

>  <Target> (1,427)
Bacterial

>  <Form> (1,427)
free base

>  <CAS> (1,427)
56187-47-4

>  <URL> (1,427)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/04022413422D

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   10.9538   10.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,428)
1428

>  <Formula> (1,428)
C50H54N8O12S4

>  <MolWeight> (1,428)
1087.27016

>  <Cat> (1,428)
S4875

>  <Name> (1,428)
Cephapirin Benzathine

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Bacterial

>  <Form> (1,428)
salt

>  <CAS> (1,428)
97468-37-6

>  <URL> (1,428)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/04022413422D

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    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1429

>  <Formula> (1,429)
C7H16N4O4S2

>  <MolWeight> (1,429)
284.35634

>  <Cat> (1,429)
S4885

>  <Name> (1,429)
Taurolidine

>  <Synonyms> (1,429)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,429)
Antibiotics,Bacterial

>  <Form> (1,429)
free base

>  <CAS> (1,429)
19388-87-5

>  <URL> (1,429)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1430

>  <Formula> (1,430)
C15H14O4

>  <MolWeight> (1,430)
258.26926

>  <Cat> (1,430)
S4886

>  <Name> (1,430)
Menbutone

>  <Synonyms> (1,430)
Genabilin, Naftobil, Genabilic acid

>  <Target> (1,430)
Others

>  <CAS> (1,430)
3562-99-0

>  <URL> (1,430)
http://selleckchem.com/products/menbutone.html

$$$$
S4893 Cytosine.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C4H5N3O

>  <MolWeight> (1,431)
111.102

>  <Cat> (1,431)
S4893

>  <Name> (1,431)
Cytosine

>  <Synonyms> (1,431)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (1,431)
Others

>  <Form> (1,431)
free base

>  <CAS> (1,431)
71-30-7

>  <URL> (1,431)
http://selleckchem.com/products/cytosine.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1432

>  <Formula> (1,432)
C7H7KO5S

>  <MolWeight> (1,432)
242.29078

>  <Cat> (1,432)
S4899

>  <Name> (1,432)
Sulfogaiacol

>  <Synonyms> (1,432)
Guaiacolsulfonate

>  <Target> (1,432)
Others

>  <CAS> (1,432)
1321-14-8

>  <URL> (1,432)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1433

>  <Formula> (1,433)
C6H6O6

>  <MolWeight> (1,433)
174.10824

>  <Cat> (1,433)
S4939

>  <Name> (1,433)
cis-Aconitic acid

>  <Synonyms> (1,433)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
585-84-2

>  <URL> (1,433)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1434

>  <Formula> (1,434)
C26H43NO6

>  <MolWeight> (1,434)
465.62272

>  <Cat> (1,434)
S4958

>  <Name> (1,434)
Glycocholic acid

>  <Synonyms> (1,434)
Cholylglycine, Glycocholate

>  <Target> (1,434)
Others

>  <Form> (1,434)
free base

>  <CAS> (1,434)
475-31-0

>  <URL> (1,434)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
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M  END
>  <Mol_ID> (1,435)
1435

>  <Formula> (1,435)
C12H22O12

>  <MolWeight> (1,435)
358.29588

>  <Cat> (1,435)
S4964

>  <Name> (1,435)
Lactobionic acid

>  <Synonyms> (1,435)
Galactosylgluconic acid

>  <Target> (1,435)
MMP

>  <CAS> (1,435)
96-82-2

>  <URL> (1,435)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4973 Iminostilbene.cdx
csChFnd80/04022413422D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7017    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5630    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  2  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,436)
1436

>  <Formula> (1,436)
C14H11N

>  <MolWeight> (1,436)
193.24384

>  <Cat> (1,436)
S4973

>  <Name> (1,436)
Iminostilbene

>  <Synonyms> (1,436)
2,3,6,7-Dibenzazepine

>  <Target> (1,436)
Others

>  <Form> (1,436)
free base

>  <CAS> (1,436)
256-96-2

>  <URL> (1,436)
http://selleckchem.com/products/iminostilbene.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/04022413422D

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   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1330    6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
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 11 14  1  0  0  0  0
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 24 20  2  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,437)
1437

>  <Formula> (1,437)
C27H31N7OS

>  <MolWeight> (1,437)
501.64634

>  <Cat> (1,437)
S4975

>  <Name> (1,437)
Fimasartan

>  <Synonyms> (1,437)
Kanarb

>  <Target> (1,437)
Angiotensin Receptor

>  <Form> (1,437)
free base

>  <CAS> (1,437)
247257-48-3

>  <URL> (1,437)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04022413422D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,438)
1438

>  <Formula> (1,438)
C34H38N3O7P

>  <MolWeight> (1,438)
631.655181

>  <Cat> (1,438)
S4977

>  <Name> (1,438)
Efonidipine

>  <Synonyms> (1,438)
NZ-105

>  <Target> (1,438)
Calcium Channel

>  <Form> (1,438)
free base

>  <CAS> (1,438)
111011-63-3

>  <URL> (1,438)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,439)
1439

>  <Formula> (1,439)
C13H6Cl5NO3

>  <MolWeight> (1,439)
401.45664

>  <Cat> (1,439)
S5017

>  <Name> (1,439)
Oxyclozanide

>  <Synonyms> (1,439)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (1,439)
Parasite

>  <Form> (1,439)
free base

>  <CAS> (1,439)
2277-92-1

>  <URL> (1,439)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C18H17NO3

>  <MolWeight> (1,440)
295.33248

>  <Cat> (1,440)
S5019

>  <Name> (1,440)
Indobufen

>  <Synonyms> (1,440)
Ibustrin, K 3920

>  <Target> (1,440)
COX

>  <Form> (1,440)
free base

>  <CAS> (1,440)
63610-08-2

>  <URL> (1,440)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/04022413422D

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 11  7  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C12H14NNaO5S

>  <MolWeight> (1,441)
307.29803

>  <Cat> (1,441)
S4847

>  <Name> (1,441)
Faropenem Sodium

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Antibiotics

>  <Form> (1,441)
sodium

>  <CAS> (1,441)
122547-49-3

>  <URL> (1,441)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,442)
1442

>  <Formula> (1,442)
C20H18N6Na2O7S4

>  <MolWeight> (1,442)
628.63246

>  <Cat> (1,442)
S4870

>  <Name> (1,442)
Cefodizime Sodium

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
Antibiotics

>  <Form> (1,442)
disodium salt

>  <CAS> (1,442)
86329-79-5

>  <URL> (1,442)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,443)
1443

>  <Formula> (1,443)
C20H28O

>  <MolWeight> (1,443)
284.43572

>  <Cat> (1,443)
S4883

>  <Name> (1,443)
Lynestrenol

>  <Synonyms> (1,443)
Ethinylestrenol

>  <Target> (1,443)
Estrogen/progestogen Receptor

>  <Form> (1,443)
free base

>  <CAS> (1,443)
52-76-6

>  <URL> (1,443)
http://selleckchem.com/products/lynestrenol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/04022413422D

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    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1444

>  <Formula> (1,444)
C25H36Cl2N2O3

>  <MolWeight> (1,444)
483.47094

>  <Cat> (1,444)
S5020

>  <Name> (1,444)
Tilorone dihydrochloride

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Antiviral,IFN

>  <Form> (1,444)
dihydrochloride

>  <CAS> (1,444)
27591-69-1

>  <URL> (1,444)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1445

>  <Formula> (1,445)
C18H27NO3

>  <MolWeight> (1,445)
305.41188

>  <Cat> (1,445)
S1990

>  <Name> (1,445)
Capsaicin(Vanilloid)

>  <Synonyms> (1,445)
Qutenza, Vanilloid

>  <Target> (1,445)
TRP Channel

>  <CAS> (1,445)
404-86-4

>  <URL> (1,445)
http://selleckchem.com/products/capsaicin.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,446)
1446

>  <Formula> (1,446)
C19H18N6O6

>  <MolWeight> (1,446)
426.38282

>  <Cat> (1,446)
S4866

>  <Name> (1,446)
Nicarbazin

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Parasite

>  <Form> (1,446)
salt

>  <CAS> (1,446)
330-95-0

>  <URL> (1,446)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1447

>  <Formula> (1,447)
C11H12N4O3S

>  <MolWeight> (1,447)
280.30298

>  <Cat> (1,447)
S4976

>  <Name> (1,447)
Sulfalene (SMPZ)

>  <Synonyms> (1,447)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,447)
Others

>  <Form> (1,447)
free base

>  <CAS> (1,447)
152-47-6

>  <URL> (1,447)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
1448

>  <Formula> (1,448)
C6H8O2

>  <MolWeight> (1,448)
112.12652

>  <Cat> (1,448)
S4983

>  <Name> (1,448)
Sorbic acid

>  <Synonyms> (1,448)
2,4-Hexadienoic acid

>  <Target> (1,448)
Bacterial

>  <Form> (1,448)
free base

>  <CAS> (1,448)
110-44-1

>  <URL> (1,448)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/04022413422D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  1  0  0  0
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M  END
>  <Mol_ID> (1,449)
1449

>  <Formula> (1,449)
C52H78N10O17

>  <MolWeight> (1,449)
1115.23252

>  <Cat> (1,449)
S5016

>  <Name> (1,449)
Isoprinosine

>  <Synonyms> (1,449)
Inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,449)
Antiviral,Immunology & Inflammation related

>  <Form> (1,449)
salt

>  <CAS> (1,449)
36703-88-5

>  <URL> (1,449)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
1450

>  <Formula> (1,450)
C8H15NaO2

>  <MolWeight> (1,450)
166.19327

>  <Cat> (1,450)
S1168

>  <Name> (1,450)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,450)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,450)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,450)
Sodium salt

>  <CAS> (1,450)
1069-66-5

>  <URL> (1,450)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S4623 5,5-Dimethyloxazolidine-2,4-dione.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,451)
1451

>  <Formula> (1,451)
C5H7NO3

>  <MolWeight> (1,451)
129.11398

>  <Cat> (1,451)
S4624

>  <Name> (1,451)
5,5-Dimethyloxazolidine-2,4-dione

>  <Synonyms> (1,451)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,451)
Others

>  <Form> (1,451)
bromide

>  <CAS> (1,451)
695-53-4

>  <URL> (1,451)
http://selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04022413422D

 68 74  0  0  0  0  0  0  0  0999 V2000
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    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
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M  END
>  <Mol_ID> (1,452)
1452

>  <Formula> (1,452)
C47H80O18

>  <MolWeight> (1,452)
933.1273

>  <Cat> (1,452)
S3785

>  <Name> (1,452)
Notoginsenoside R1

>  <Synonyms> (1,452)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,452)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,452)
free base

>  <CAS> (1,452)
80418-24-2

>  <URL> (1,452)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/04022413422D

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    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,453)
1453

>  <Formula> (1,453)
C9H10O4

>  <MolWeight> (1,453)
182.1733

>  <Cat> (1,453)
S3969

>  <Name> (1,453)
Veratric acid

>  <Synonyms> (1,453)
3,4-Dimethoxybenzoic acid

>  <Target> (1,453)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (1,453)
free base

>  <CAS> (1,453)
93-07-2

>  <URL> (1,453)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/04022413422D

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    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,454)
1454

>  <Formula> (1,454)
C25H32N2O6

>  <MolWeight> (1,454)
456.53138

>  <Cat> (1,454)
S3970

>  <Name> (1,454)
Vindoline

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Microtubule Associated

>  <Form> (1,454)
free base

>  <CAS> (1,454)
2182-14-1

>  <URL> (1,454)
http://selleckchem.com/products/vindoline.html

$$$$
S3971 Fusidine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,455)
1455

>  <Formula> (1,455)
C31H48O6

>  <MolWeight> (1,455)
516.70922

>  <Cat> (1,455)
S3971

>  <Name> (1,455)
Fusidine

>  <Synonyms> (1,455)
Fusidic Acid

>  <Target> (1,455)
Antibiotics

>  <Form> (1,455)
free base

>  <CAS> (1,455)
6990-06-3

>  <URL> (1,455)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,456)
1456

>  <Formula> (1,456)
C18H33ClN2O5S

>  <MolWeight> (1,456)
424.98302

>  <Cat> (1,456)
S2830

>  <Name> (1,456)
Clindamycin

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Bacterial

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
18323-44-9

>  <URL> (1,456)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04022413422D

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    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 18 23  1  1  0  0  0
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M  END
>  <Mol_ID> (1,457)
1457

>  <Formula> (1,457)
C18H34Cl2N2O5S

>  <MolWeight> (1,457)
461.44396

>  <Cat> (1,457)
S2457

>  <Name> (1,457)
Clindamycin HCl

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Bacterial

>  <Form> (1,457)
Hydrochloride

>  <CAS> (1,457)
21462-39-5

>  <URL> (1,457)
http://selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04022413422D

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   20.5777    5.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5777    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   29.4172    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 15  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,458)
1458

>  <Formula> (1,458)
C34H64Cl2N2O6S

>  <MolWeight> (1,458)
699.85276

>  <Cat> (1,458)
S2596

>  <Name> (1,458)
Clindamycin palmitate HCl

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Bacterial

>  <Form> (1,458)
Hydrochloride

>  <CAS> (1,458)
25507-04-4

>  <URL> (1,458)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
Isotretinoin.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1459

>  <Formula> (1,459)
C20H28O2

>  <MolWeight> (1,459)
300.43512

>  <Cat> (1,459)
S1379

>  <Name> (1,459)
Isotretinoin

>  <Synonyms> (1,459)
13-cis retinoic acid

>  <Target> (1,459)
Hydroxylase

>  <Form> (1,459)
free base

>  <CAS> (1,459)
4759-48-2

>  <URL> (1,459)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1460

>  <Formula> (1,460)
C30H37NO4

>  <MolWeight> (1,460)
475.61908

>  <Cat> (1,460)
S3081

>  <Name> (1,460)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (1,460)
HRP 2000, RU 44675

>  <Target> (1,460)
Estrogen/progestogen Receptor

>  <Form> (1,460)
free base

>  <CAS> (1,460)
126784-99-4

>  <URL> (1,460)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/04022413422D

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   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 29 35  1  0  0  0  0
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 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,461)
1461

>  <Formula> (1,461)
C43H74N2O14

>  <MolWeight> (1,461)
843.05266

>  <Cat> (1,461)
S4082

>  <Name> (1,461)
Spiramycin

>  <Synonyms> (1,461)
Formacidine

>  <Target> (1,461)
Antibiotics

>  <Form> (1,461)
free base

>  <CAS> (1,461)
8025-81-8

>  <URL> (1,461)
http://selleckchem.com/products/spiramycin.html

$$$$
Propranolol HCl.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1462

>  <Formula> (1,462)
C16H22ClNO2

>  <MolWeight> (1,462)
295.80438

>  <Cat> (1,462)
S4076

>  <Name> (1,462)
Propranolol HCl

>  <Synonyms> (1,462)
AY-64043, ICI-45520, NCS-91523

>  <Target> (1,462)
Adrenergic Receptor

>  <Form> (1,462)
Hydrochloride

>  <CAS> (1,462)
318-98-9

>  <URL> (1,462)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1463

>  <Formula> (1,463)
C15H14O6

>  <MolWeight> (1,463)
290.26806

>  <Cat> (1,463)
S4722

>  <Name> (1,463)
(+)-Catechin

>  <Synonyms> (1,463)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,463)
Antioxidant

>  <Form> (1,463)
free base

>  <CAS> (1,463)
154-23-4

>  <URL> (1,463)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,464)
1464

>  <Formula> (1,464)
C21H18O12

>  <MolWeight> (1,464)
462.36042

>  <Cat> (1,464)
S3810

>  <Name> (1,464)
Scutellarin

>  <Synonyms> (1,464)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,464)
Akt,NF-¦ÊB,STAT

>  <Form> (1,464)
free base

>  <CAS> (1,464)
27740-01-8

>  <URL> (1,464)
http://selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,465)
1465

>  <Formula> (1,465)
C22H24BrFN4O2

>  <MolWeight> (1,465)
475.3539632

>  <Cat> (1,465)
S1046

>  <Name> (1,465)
Vandetanib (ZD6474)

>  <Synonyms> (1,465)
ZD6474

>  <Target> (1,465)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (1,465)
free base

>  <CAS> (1,465)
443913-73-3

>  <URL> (1,465)
http://selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,466)
1466

>  <Formula> (1,466)
C19H22FN3O3

>  <MolWeight> (1,466)
359.3946832

>  <Cat> (1,466)
S3059

>  <Name> (1,466)
Enrofloxacin

>  <Synonyms> (1,466)
BAY-Vp2674, PD160788

>  <Target> (1,466)
Antibiotics

>  <Form> (1,466)
free base

>  <CAS> (1,466)
93106-60-6

>  <URL> (1,466)
http://selleckchem.com/products/enrofloxacin.html

$$$$
Hypoxanthine.cdx
csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,467)
1467

>  <Formula> (1,467)
C5H4N4O

>  <MolWeight> (1,467)
136.11146

>  <Cat> (1,467)
S2424

>  <Name> (1,467)
Hypoxanthine

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
68-94-0

>  <URL> (1,467)
http://selleckchem.com/products/hypoxanthine.html

$$$$
(R)-baclofen.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,468)
1468

>  <Formula> (1,468)
C10H12ClNO2

>  <MolWeight> (1,468)
213.66078

>  <Cat> (1,468)
S3072

>  <Name> (1,468)
(R)-baclofen

>  <Synonyms> (1,468)
STX 209

>  <Target> (1,468)
GABA Receptor

>  <Form> (1,468)
free base

>  <CAS> (1,468)
69308-37-8

>  <URL> (1,468)
http://selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1469

>  <Formula> (1,469)
C21H46NO4P

>  <MolWeight> (1,469)
407.568001

>  <Cat> (1,469)
S3056

>  <Name> (1,469)
Miltefosine

>  <Synonyms> (1,469)
Hexadecylphosphocholine

>  <Target> (1,469)
Akt

>  <Form> (1,469)
free base

>  <CAS> (1,469)
58066-85-6

>  <URL> (1,469)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,470)
1470

>  <Formula> (1,470)
C13H19Br2ClN2O

>  <MolWeight> (1,470)
414.56376

>  <Cat> (1,470)
S3064

>  <Name> (1,470)
Ambroxol HCl

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Sodium Channel

>  <Form> (1,470)
Hydrochloride

>  <CAS> (1,470)
23828-92-4

>  <URL> (1,470)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1471

>  <Formula> (1,471)
C20H37N3O13

>  <MolWeight> (1,471)
527.52008

>  <Cat> (1,471)
S2908

>  <Name> (1,471)
Hygromycin B

>  <Synonyms> (1,471)
Hygrovetine

>  <Target> (1,471)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (1,471)
free base

>  <CAS> (1,471)
31282-04-9

>  <URL> (1,471)
http://selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/04022413422D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   15.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
1472

>  <Formula> (1,472)
C22H47N5O21S2

>  <MolWeight> (1,472)
781.75948

>  <Cat> (1,472)
S3065

>  <Name> (1,472)
Amikacin disulfate

>  <Synonyms> (1,472)
BB-K8

>  <Target> (1,472)
Bacterial

>  <Form> (1,472)
Sulfate

>  <CAS> (1,472)
39831-55-5

>  <URL> (1,472)
http://selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/04022413422D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,473)
1473

>  <Formula> (1,473)
C20H44N4O18S2

>  <MolWeight> (1,473)
692.70936

>  <Cat> (1,473)
S3028

>  <Name> (1,473)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,473)
Disulfate

>  <CAS> (1,473)
108321-42-2

>  <URL> (1,473)
http://selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,474)
1474

>  <Formula> (1,474)
C27H29N3O2

>  <MolWeight> (1,474)
427.53806

>  <Cat> (1,474)
S2920

>  <Name> (1,474)
Mozavaptan

>  <Synonyms> (1,474)
OPC-31260

>  <Target> (1,474)
Vasopressin Receptor

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
137975-06-5

>  <URL> (1,474)
http://selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,475)
1475

>  <Formula> (1,475)
C19H22ClN5O4

>  <MolWeight> (1,475)
419.86208

>  <Cat> (1,475)
S1424

>  <Name> (1,475)
Prazosin HCl

>  <Synonyms> (1,475)
cp-12299-1

>  <Target> (1,475)
Adrenergic Receptor

>  <Form> (1,475)
Hydrochloride

>  <CAS> (1,475)
19237-84-4

>  <URL> (1,475)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,476)
1476

>  <Formula> (1,476)
C5H11NO2S

>  <MolWeight> (1,476)
149.21134

>  <Cat> (1,476)
S1853

>  <Name> (1,476)
Penicillamine

>  <Synonyms> (1,476)
Dimethyl Cysteine

>  <Target> (1,476)
Others

>  <Form> (1,476)
free base

>  <CAS> (1,476)
52-67-5

>  <URL> (1,476)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/04022413422D

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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1477

>  <Formula> (1,477)
C20H18ClF2N3O3

>  <MolWeight> (1,477)
421.8250264

>  <Cat> (1,477)
S1977

>  <Name> (1,477)
Sarafloxacin HCl

>  <Synonyms> (1,477)
A-56620 HCl

>  <Target> (1,477)
Antibiotics

>  <Form> (1,477)
Hydrochloride

>  <CAS> (1,477)
91296-87-6

>  <URL> (1,477)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
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 19 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
1478

>  <Formula> (1,478)
C21H31N3O5

>  <MolWeight> (1,478)
405.48794

>  <Cat> (1,478)
S2076

>  <Name> (1,478)
Lisinopril dihydrate

>  <Synonyms> (1,478)
MK-521 dihydrate

>  <Target> (1,478)
ACE,RAAS

>  <Form> (1,478)
free base

>  <CAS> (1,478)
83915-83-7

>  <URL> (1,478)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   20.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   13.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   12.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   12.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495   14.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7180   14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2869   11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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 18 19  1  0  0  0  0
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 26 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
1479

>  <Formula> (1,479)
C30H45NNaO7P

>  <MolWeight> (1,479)
585.644331

>  <Cat> (1,479)
S2095

>  <Name> (1,479)
Fosinopril Sodium

>  <Synonyms> (1,479)
SQ28555

>  <Target> (1,479)
ACE,RAAS

>  <Form> (1,479)
Sodium Salt

>  <CAS> (1,479)
88889-14-9

>  <URL> (1,479)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
1480

>  <Formula> (1,480)
C22H26N2O2

>  <MolWeight> (1,480)
350.45404

>  <Cat> (1,480)
S2110

>  <Name> (1,480)
Vinpocetine

>  <Synonyms> (1,480)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (1,480)
Sodium Channel

>  <Form> (1,480)
free base

>  <CAS> (1,480)
42971-09-5

>  <URL> (1,480)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9845    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    6.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,481)
1481

>  <Formula> (1,481)
C6H6Cl2N2O4S2

>  <MolWeight> (1,481)
305.15884

>  <Cat> (1,481)
S2177

>  <Name> (1,481)
Dichlorphenamide

>  <Synonyms> (1,481)
Diclofenamide

>  <Target> (1,481)
Carbonic Anhydrase

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
120-97-8

>  <URL> (1,481)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Tobramycin.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,482)
1482

>  <Formula> (1,482)
C18H37N5O9

>  <MolWeight> (1,482)
467.51448

>  <Cat> (1,482)
S2514

>  <Name> (1,482)
Tobramycin

>  <Synonyms> (1,482)
NSC 180514,Deoxykanamycin B, Nebramycin Factor 6

>  <Target> (1,482)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,482)
free base

>  <CAS> (1,482)
32986-56-4

>  <URL> (1,482)
http://selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,483)
1483

>  <Formula> (1,483)
C66H76Cl3N9O24

>  <MolWeight> (1,483)
1485.71454

>  <Cat> (1,483)
S2575

>  <Name> (1,483)
Vancomycin HCl

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
Bacterial

>  <Form> (1,483)
HCl

>  <CAS> (1,483)
1404-93-9

>  <URL> (1,483)
http://selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
Inulin.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
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    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.6929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3929   12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4735    3.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6409    0.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
A   24
?n?
M  END
>  <Mol_ID> (1,484)
1484

>  <Formula> (1,484)
C12H22O11R

>  <MolWeight> (1,484)
342.29648

>  <Cat> (1,484)
S2609

>  <Name> (1,484)
Inulin

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
Others

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
9005-80-5

>  <URL> (1,484)
http://selleckchem.com/products/inulin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,485)
1485

>  <Formula> (1,485)
C12H20N4O7

>  <MolWeight> (1,485)
332.3098

>  <Cat> (1,485)
S3007

>  <Name> (1,485)
Zanamivir

>  <Synonyms> (1,485)
GG167,GR 121167X

>  <Target> (1,485)
Influenza Virus,Neuraminidase

>  <Form> (1,485)
free base

>  <CAS> (1,485)
139110-80-8

>  <URL> (1,485)
http://selleckchem.com/products/zanamivir-relenza.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,486)
1486

>  <Formula> (1,486)
C11H11N3O2S

>  <MolWeight> (1,486)
249.28894

>  <Cat> (1,486)
S1617

>  <Name> (1,486)
Sulfapyridine

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Bacterial

>  <Form> (1,486)
free base

>  <CAS> (1,486)
144-83-2

>  <URL> (1,486)
http://selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
TAK-438.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1636    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,487)
1487

>  <Formula> (1,487)
C21H20FN3O6S

>  <MolWeight> (1,487)
461.4634032

>  <Cat> (1,487)
S8016

>  <Name> (1,487)
Vonoprazan Fumarate (TAK-438)

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Potassium Channel

>  <Form> (1,487)
Fumarate

>  <CAS> (1,487)
1260141-27-2

>  <URL> (1,487)
http://selleckchem.com/products/tak-438.html

$$$$
Plerixafor.cdx
csChFnd80/04022413422D

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 24  6  1  0  0  0  0
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 34  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
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 28 19  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
1488

>  <Formula> (1,488)
C28H54N8

>  <MolWeight> (1,488)
502.78196

>  <Cat> (1,488)
S8030

>  <Name> (1,488)
Plerixafor (AMD3100)

>  <Synonyms> (1,488)
JM 3100, SID791

>  <Target> (1,488)
CXCR,HIV

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
110078-46-1

>  <URL> (1,488)
http://selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
1489

>  <Formula> (1,489)
C10H7KN6O

>  <MolWeight> (1,489)
266.30048

>  <Cat> (1,489)
S4008

>  <Name> (1,489)
Pemirolast potassium

>  <Synonyms> (1,489)
BMY26517

>  <Target> (1,489)
Histamine Receptor

>  <Form> (1,489)
Potassium

>  <CAS> (1,489)
100299-08-9

>  <URL> (1,489)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/04022413422D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
1490

>  <Formula> (1,490)
FNa2O3P

>  <MolWeight> (1,490)
143.9499042

>  <Cat> (1,490)
S4013

>  <Name> (1,490)
Sodium Monofluorophosphate

>  <Synonyms> (1,490)
NSC248

>  <Target> (1,490)
phosphatase

>  <Form> (1,490)
Disodium salt

>  <CAS> (1,490)
10163-15-2

>  <URL> (1,490)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/04022413422D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
1491

>  <Formula> (1,491)
C22H17ClN6O

>  <MolWeight> (1,491)
416.86298

>  <Cat> (1,491)
S7028

>  <Name> (1,491)
Duvelisib (IPI-145)

>  <Synonyms> (1,491)
INK1197

>  <Target> (1,491)
PI3K

>  <Form> (1,491)
free base

>  <CAS> (1,491)
1201438-56-3

>  <URL> (1,491)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
netilmicin sulfate.cdx
csChFnd80/04022413422D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3897   18.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4440   20.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,492)
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>  <Formula> (1,492)
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>  <MolWeight> (1,492)
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>  <Cat> (1,492)
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>  <Name> (1,492)
Netilmicin Sulfate

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,492)
Sulfate

>  <CAS> (1,492)
56391-57-2

>  <URL> (1,492)
http://selleckchem.com/products/netilmicin-sulfate.html

$$$$
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>  <Mol_ID> (1,493)
1493

>  <Formula> (1,493)
C45H50ClN7O7S

>  <MolWeight> (1,493)
868.4392

>  <Cat> (1,493)
S8048

>  <Name> (1,493)
Venetoclax (ABT-199)

>  <Synonyms> (1,493)
GDC-0199

>  <Target> (1,493)
Autophagy,Bcl-2

>  <Form> (1,493)
free base

>  <CAS> (1,493)
1257044-40-8

>  <URL> (1,493)
http://selleckchem.com/products/abt-199.html

$$$$
VX661.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,494)
1494

>  <Formula> (1,494)
C26H27F3N2O6

>  <MolWeight> (1,494)
520.4975896

>  <Cat> (1,494)
S7059

>  <Name> (1,494)
Tezacaftor?(VX-661)

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
CFTR

>  <Form> (1,494)
free base

>  <CAS> (1,494)
1152311-62-0

>  <URL> (1,494)
http://selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04022413422D

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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
1495

>  <Formula> (1,495)
C23H27ClO7

>  <MolWeight> (1,495)
450.90928

>  <Cat> (1,495)
S8022

>  <Name> (1,495)
Empagliflozin (BI 10773)

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
SGLT

>  <Form> (1,495)
free base

>  <CAS> (1,495)
864070-44-0

>  <URL> (1,495)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Flavoxate HCL.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
1496

>  <Formula> (1,496)
C24H26ClNO4

>  <MolWeight> (1,496)
427.92054

>  <Cat> (1,496)
S4027

>  <Name> (1,496)
Flavoxate HCl

>  <Synonyms> (1,496)
NSC-114649

>  <Target> (1,496)
AChR

>  <Form> (1,496)
hydrochloride

>  <CAS> (1,496)
3717-88-2

>  <URL> (1,496)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
Mildronate.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
1497

>  <Formula> (1,497)
C6H15N2O2+

>  <MolWeight> (1,497)
147.1955

>  <Cat> (1,497)
S4130

>  <Name> (1,497)
Mildronate

>  <Synonyms> (1,497)
Meldonium, MET-88, Quaterin

>  <Target> (1,497)
Hydroxylase

>  <Form> (1,497)
free base

>  <CAS> (1,497)
76144-81-5

>  <URL> (1,497)
http://selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/04022413422D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
1498

>  <Formula> (1,498)
C14H34Cl2N2O6

>  <MolWeight> (1,498)
397.33556

>  <Cat> (1,498)
S4121

>  <Name> (1,498)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,498)
Suxamethonium Chloride Dihydrate

>  <Target> (1,498)
AChR

>  <Form> (1,498)
Chloride

>  <CAS> (1,498)
6101-15-1

>  <URL> (1,498)
http://selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/04022413422D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,499)
1499

>  <Formula> (1,499)
C24H40N2O10S

>  <MolWeight> (1,499)
548.6468

>  <Cat> (1,499)
S4127

>  <Name> (1,499)
Terbutaline Sulfate

>  <Synonyms> (1,499)
Terbutaline hemisulfate

>  <Target> (1,499)
Adrenergic Receptor

>  <Form> (1,499)
Sulfate

>  <CAS> (1,499)
23031-32-5

>  <URL> (1,499)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/04022413422D

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    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
1500

>  <Formula> (1,500)
C19H20Br2N6O4S

>  <MolWeight> (1,500)
588.2729

>  <Cat> (1,500)
S8051

>  <Name> (1,500)
Macitentan?(ACT 064992)

>  <Synonyms> (1,500)
ACT 064992

>  <Target> (1,500)
Endothelin Receptor

>  <Form> (1,500)
free base

>  <CAS> (1,500)
441798-33-0

>  <URL> (1,500)
http://selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
1501

>  <Formula> (1,501)
C17H26O4

>  <MolWeight> (1,501)
294.38594

>  <Cat> (1,501)
S7025

>  <Name> (1,501)
Embelin

>  <Synonyms> (1,501)
Embelic Acid, NSC 91874

>  <Target> (1,501)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,501)
free base

>  <CAS> (1,501)
550-24-3

>  <URL> (1,501)
http://selleckchem.com/products/embelin.html

$$$$
s1023.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
1502

>  <Formula> (1,502)
C22H24ClN3O4

>  <MolWeight> (1,502)
429.89666

>  <Cat> (1,502)
S1023

>  <Name> (1,502)
Erlotinib (OSI-774) HCl

>  <Synonyms> (1,502)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (1,502)
Autophagy,EGFR

>  <Form> (1,502)
Hydrochloride

>  <CAS> (1,502)
183319-69-9

>  <URL> (1,502)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$

csChFnd80/04022413422D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
1503

>  <Formula> (1,503)
C20H19N5Na2O6

>  <MolWeight> (1,503)
471.3743

>  <Cat> (1,503)
S1135

>  <Name> (1,503)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (1,503)
LY-231514 disodium

>  <Target> (1,503)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (1,503)
Disodium salt

>  <CAS> (1,503)
150399-23-8

>  <URL> (1,503)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04022413422D

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    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
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  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,504)
1504

>  <Formula> (1,504)
C9H12ClF2N3O4

>  <MolWeight> (1,504)
299.6590864

>  <Cat> (1,504)
S1149

>  <Name> (1,504)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (1,504)
NSC 613327,LY-188011 HCl

>  <Target> (1,504)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,504)
Hydrochloride

>  <CAS> (1,504)
122111-03-9

>  <URL> (1,504)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
1505

>  <Formula> (1,505)
C14H16N4

>  <MolWeight> (1,505)
240.30364

>  <Cat> (1,505)
S1211

>  <Name> (1,505)
Imiquimod (R-837)

>  <Synonyms> (1,505)
Aldara,R-837, S-26308

>  <Target> (1,505)
Immunology & Inflammation related

>  <Form> (1,505)
free base

>  <CAS> (1,505)
99011-02-6

>  <URL> (1,505)
http://selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/04022413422D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,506)
1506

>  <Formula> (1,506)
C55H85N17O25S4

>  <MolWeight> (1,506)
1512.6223

>  <Cat> (1,506)
S1214

>  <Name> (1,506)
Bleomycin (NSC125066) sulfate

>  <Synonyms> (1,506)
Blenoxane,NSC125066

>  <Target> (1,506)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,506)
Sulfate

>  <CAS> (1,506)
9041-93-4

>  <URL> (1,506)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
S1037.cdx
csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1507

>  <Formula> (1,507)
C25H52NO4P

>  <MolWeight> (1,507)
461.658441

>  <Cat> (1,507)
S1037

>  <Name> (1,507)
Perifosine (KRX-0401)

>  <Synonyms> (1,507)
NSC639966, D21266

>  <Target> (1,507)
Akt

>  <Form> (1,507)
free base

>  <CAS> (1,507)
157716-52-4

>  <URL> (1,507)
http://selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/04022413422D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,508)
1508

>  <Formula> (1,508)
C20H16N2O4

>  <MolWeight> (1,508)
348.35204

>  <Cat> (1,508)
S1288

>  <Name> (1,508)
Camptothecin (NSC-100880)

>  <Synonyms> (1,508)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (1,508)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (1,508)
Free Base

>  <CAS> (1,508)
7689-03-4

>  <URL> (1,508)
http://selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  8 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,509)
1509

>  <Formula> (1,509)
C12H15N3O3

>  <MolWeight> (1,509)
249.2658

>  <Cat> (1,509)
S1851

>  <Name> (1,509)
Oxibendazole

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Parasite

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
20559-55-1

>  <URL> (1,509)
http://selleckchem.com/products/oxibendazole.html

$$$$
Irsogladine.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,510)
1510

>  <Formula> (1,510)
C9H7Cl2N5

>  <MolWeight> (1,510)
256.09138

>  <Cat> (1,510)
S1929

>  <Name> (1,510)
Irsogladine

>  <Synonyms> (1,510)
Dicloguamine

>  <Target> (1,510)
AChR,PDE

>  <Form> (1,510)
free base

>  <CAS> (1,510)
57381-26-7

>  <URL> (1,510)
http://selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/04022413422D

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 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,511)
1511

>  <Formula> (1,511)
C20H24FN3O6S

>  <MolWeight> (1,511)
453.4844632

>  <Cat> (1,511)
S3058

>  <Name> (1,511)
Danofloxacin Mesylate

>  <Synonyms> (1,511)
CP-76136-27

>  <Target> (1,511)
Bacterial

>  <Form> (1,511)
Mesylate

>  <CAS> (1,511)
119478-55-6

>  <URL> (1,511)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/04022413422D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,512)
1512

>  <Formula> (1,512)
C3H9NNa2O7P2

>  <MolWeight> (1,512)
279.033122

>  <Cat> (1,512)
S1311

>  <Name> (1,512)
Pamidronate Disodium

>  <Synonyms> (1,512)
CGP 23339AE

>  <Target> (1,512)
Others

>  <Form> (1,512)
Disodium salt

>  <CAS> (1,512)
57248-88-1

>  <URL> (1,512)
http://selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Gabapentin hcl.cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
1513

>  <Formula> (1,513)
C9H18ClNO2

>  <MolWeight> (1,513)
207.69772

>  <Cat> (1,513)
S1338

>  <Name> (1,513)
Gabapentin HCl

>  <Synonyms> (1,513)
Neurontin HCl

>  <Target> (1,513)
GABA Receptor

>  <Form> (1,513)
Hydrochloride

>  <CAS> (1,513)
60142-95-2

>  <URL> (1,513)
http://selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
1514

>  <Formula> (1,514)
C17H22BrNO3

>  <MolWeight> (1,514)
368.26548

>  <Cat> (1,514)
S1339

>  <Name> (1,514)
Galanthamine HBr

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
AChR,ADC Cytotoxin

>  <Form> (1,514)
Hydrobromide

>  <CAS> (1,514)
1953-04-4

>  <URL> (1,514)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
1515

>  <Formula> (1,515)
C18H25ClN4O

>  <MolWeight> (1,515)
348.8703

>  <Cat> (1,515)
S1345

>  <Name> (1,515)
Granisetron HCl

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
5-HT Receptor

>  <Form> (1,515)
Hydrochloride

>  <CAS> (1,515)
107007-99-8

>  <URL> (1,515)
http://selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
1516

>  <Formula> (1,516)
C26H28Cl2N4O4

>  <MolWeight> (1,516)
531.43092

>  <Cat> (1,516)
S1353

>  <Name> (1,516)
Ketoconazole (R 41400)

>  <Synonyms> (1,516)
R 41400

>  <Target> (1,516)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (1,516)
free base

>  <CAS> (1,516)
65277-42-1

>  <URL> (1,516)
http://selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/04022413422D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
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  5 10  1  1  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,517)
1517

>  <Formula> (1,517)
C19H24N8O10S3

>  <MolWeight> (1,517)
620.63646

>  <Cat> (1,517)
S1371

>  <Name> (1,517)
Cefoselis Sulfate

>  <Synonyms> (1,517)
FK 037 Sulfate

>  <Target> (1,517)
Antibiotics

>  <Form> (1,517)
Sulfate

>  <CAS> (1,517)
122841-12-7

>  <URL> (1,517)
http://selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
1518

>  <Formula> (1,518)
C10H17ClN2O4S3

>  <MolWeight> (1,518)
360.90098

>  <Cat> (1,518)
S1375

>  <Name> (1,518)
Dorzolamide HCl

>  <Synonyms> (1,518)
MK-507 (L-671152) HCl

>  <Target> (1,518)
Carbonic Anhydrase

>  <Form> (1,518)
Hydrochloride

>  <CAS> (1,518)
130693-82-2

>  <URL> (1,518)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,519)
1519

>  <Formula> (1,519)
C9H13N3O6

>  <MolWeight> (1,519)
259.21602

>  <Cat> (1,519)
S1384

>  <Name> (1,519)
Mizoribine

>  <Synonyms> (1,519)
Bredinin, NSC 289637,HE 69

>  <Target> (1,519)
DNA/RNA Synthesis,HCV

>  <Form> (1,519)
free base

>  <CAS> (1,519)
50924-49-7

>  <URL> (1,519)
http://selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    8.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
1520

>  <Formula> (1,520)
C20H32O5

>  <MolWeight> (1,520)
352.46508

>  <Cat> (1,520)
S3003

>  <Name> (1,520)
Prostaglandin E2 (PGE2)

>  <Synonyms> (1,520)
Dinoprostone,Prepidil

>  <Target> (1,520)
PGES,Prostaglandin Receptor

>  <Form> (1,520)
free base

>  <CAS> (1,520)
363-24-6

>  <URL> (1,520)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Risedronate sodium.cdx
csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
1521

>  <Formula> (1,521)
C7H10NNaO7P2

>  <MolWeight> (1,521)
305.094092

>  <Cat> (1,521)
S1428

>  <Name> (1,521)
Risedronate Sodium

>  <Synonyms> (1,521)
NE 58095 Sodium

>  <Target> (1,521)
Others

>  <Form> (1,521)
Sodium salt

>  <CAS> (1,521)
115436-72-1

>  <URL> (1,521)
http://selleckchem.com/products/Risedronate-sodium.html

$$$$
Varenicline tartrate.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
1522

>  <Formula> (1,522)
C17H19N3O6

>  <MolWeight> (1,522)
361.34926

>  <Cat> (1,522)
S1440

>  <Name> (1,522)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (1,522)
Chantix, Champix,CP 526555-18

>  <Target> (1,522)
AChR

>  <Form> (1,522)
Tartrate

>  <CAS> (1,522)
375815-87-5

>  <URL> (1,522)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
1523

>  <Formula> (1,523)
C17H19FN4O4

>  <MolWeight> (1,523)
362.3555632

>  <Cat> (1,523)
S1464

>  <Name> (1,523)
Marbofloxacin

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
Topoisomerase

>  <Form> (1,523)
free base

>  <CAS> (1,523)
115550-35-1

>  <URL> (1,523)
http://selleckchem.com/products/Marbofloxacin.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/04022413422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
1524

>  <Formula> (1,524)
C23H43N3O5

>  <MolWeight> (1,524)
441.60462

>  <Cat> (1,524)
S1506

>  <Name> (1,524)
Perindopril Erbumine

>  <Synonyms> (1,524)
S9490-3

>  <Target> (1,524)
RAAS

>  <Form> (1,524)
t-Butylamine

>  <CAS> (1,524)
107133-36-8

>  <URL> (1,524)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    6.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    6.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    6.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    4.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
1525

>  <Formula> (1,525)
C25H28N6O

>  <MolWeight> (1,525)
428.52942

>  <Cat> (1,525)
S1507

>  <Name> (1,525)
Irbesartan

>  <Synonyms> (1,525)
BMS-186295, SR-47436,APROVEL

>  <Target> (1,525)
Angiotensin Receptor

>  <Form> (1,525)
free base

>  <CAS> (1,525)
138402-11-6

>  <URL> (1,525)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
1526

>  <Formula> (1,526)
C16H18FN3O3

>  <MolWeight> (1,526)
319.3308232

>  <Cat> (1,526)
S1509

>  <Name> (1,526)
Norfloxacin

>  <Synonyms> (1,526)
MK-0366

>  <Target> (1,526)
Topoisomerase

>  <Form> (1,526)
free base

>  <CAS> (1,526)
70458-96-7

>  <URL> (1,526)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
1527

>  <Formula> (1,527)
C8H14N3O6P

>  <MolWeight> (1,527)
279.187021

>  <Cat> (1,527)
S1516

>  <Name> (1,527)
Cidofovir

>  <Synonyms> (1,527)
HPMPC,Vistide,GS 0504

>  <Target> (1,527)
CMV,DNA/RNA Synthesis

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
113852-37-2

>  <URL> (1,527)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/04022413422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,528)
1528

>  <Formula> (1,528)
C19H32N2O4

>  <MolWeight> (1,528)
352.46838

>  <Cat> (1,528)
S1518

>  <Name> (1,528)
Ibuprofen Lysine

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
COX

>  <Form> (1,528)
Lysine

>  <CAS> (1,528)
57469-77-9

>  <URL> (1,528)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
1529

>  <Formula> (1,529)
C16H22ClN3

>  <MolWeight> (1,529)
291.81898

>  <Cat> (1,529)
S3146

>  <Name> (1,529)
Tripelennamine HCl

>  <Synonyms> (1,529)
Pyribenzamine HCl

>  <Target> (1,529)
Histamine Receptor

>  <Form> (1,529)
HCl

>  <CAS> (1,529)
154-69-8

>  <URL> (1,529)
http://selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   11.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,530)
1530

>  <Formula> (1,530)
C28H38N12O6S

>  <MolWeight> (1,530)
670.74312

>  <Cat> (1,530)
S3165

>  <Name> (1,530)
Abacavir sulfate

>  <Synonyms> (1,530)
1592U89

>  <Target> (1,530)
Reverse Transcriptase

>  <Form> (1,530)
Sulfate

>  <CAS> (1,530)
188062-50-2

>  <URL> (1,530)
http://selleckchem.com/products/abacavir-sulfate.html

$$$$
Amikacin hydrate.cdx
csChFnd80/04022413422D

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    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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A   42
R
M  END
>  <Mol_ID> (1,531)
1531

>  <Formula> (1,531)
C22H45N5O14R

>  <MolWeight> (1,531)
603.6178

>  <Cat> (1,531)
S3122

>  <Name> (1,531)
Amikacin hydrate

>  <Synonyms> (1,531)
BAY416651 hydrate

>  <Target> (1,531)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (1,531)
Hydrate

>  <CAS> (1,531)
1257517-67-1

>  <URL> (1,531)
http://selleckchem.com/products/amikacin-hydrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/04022413422D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,532)
1532

>  <Formula> (1,532)
C23H27FN4O2

>  <MolWeight> (1,532)
410.4844832

>  <Cat> (1,532)
S1615

>  <Name> (1,532)
Risperidone

>  <Synonyms> (1,532)
R-64766

>  <Target> (1,532)
5-HT Receptor

>  <Form> (1,532)
free base

>  <CAS> (1,532)
106266-06-2

>  <URL> (1,532)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/04022413422D

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    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
1533

>  <Formula> (1,533)
C4H18NNaO10P2

>  <MolWeight> (1,533)
325.123712

>  <Cat> (1,533)
S1624

>  <Name> (1,533)
Alendronate sodium trihydrate

>  <Synonyms> (1,533)
G-704650, MK-217

>  <Target> (1,533)
Others

>  <Form> (1,533)
Sodium Salt

>  <CAS> (1,533)
121268-17-5

>  <URL> (1,533)
http://selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
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 22 26  1  1  0  0  0
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 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
1534

>  <Formula> (1,534)
C19H20N3NaO6S

>  <MolWeight> (1,534)
441.43337

>  <Cat> (1,534)
S2563

>  <Name> (1,534)
Oxacillin sodium monohydrate

>  <Synonyms> (1,534)
Methicillin

>  <Target> (1,534)
Antibiotics,Bacterial

>  <Form> (1,534)
Sodium Salt & hydrate

>  <CAS> (1,534)
7240-38-2

>  <URL> (1,534)
http://selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,535)
1535

>  <Formula> (1,535)
C10H13NO4

>  <MolWeight> (1,535)
211.21452

>  <Cat> (1,535)
S1642

>  <Name> (1,535)
Methyldopa

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (1,535)
free base

>  <CAS> (1,535)
555-30-6

>  <URL> (1,535)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
1536

>  <Formula> (1,536)
C9H13N3O5

>  <MolWeight> (1,536)
243.21662

>  <Cat> (1,536)
S1648

>  <Name> (1,536)
Cytarabine (U-19920A)

>  <Synonyms> (1,536)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (1,536)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,536)
free base

>  <CAS> (1,536)
147-94-4

>  <URL> (1,536)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,537)
1537

>  <Formula> (1,537)
C16H20N4O3S

>  <MolWeight> (1,537)
348.42

>  <Cat> (1,537)
S1698

>  <Name> (1,537)
Torsemide

>  <Synonyms> (1,537)
AC-4464, JDL-464

>  <Target> (1,537)
Chloride Channel

>  <Form> (1,537)
free base

>  <CAS> (1,537)
56211-40-6

>  <URL> (1,537)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04022413422D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,538)
1538

>  <Formula> (1,538)
C24H30O6

>  <MolWeight> (1,538)
414.4914

>  <Cat> (1,538)
S1707

>  <Name> (1,538)
Eplerenone (CGP 30083)

>  <Synonyms> (1,538)
CGP 30083, SC-66110

>  <Target> (1,538)
Mineralocorticoid Receptor

>  <Form> (1,538)
free base

>  <CAS> (1,538)
107724-20-9

>  <URL> (1,538)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
1539

>  <Formula> (1,539)
C7H9NO2

>  <MolWeight> (1,539)
139.15186

>  <Cat> (1,539)
S4067

>  <Name> (1,539)
Deferiprone

>  <Synonyms> (1,539)
CP20

>  <Target> (1,539)
Others

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
30652-11-0

>  <URL> (1,539)
http://selleckchem.com/products/deferiprone.html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/04022413422D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,540)
1540

>  <Formula> (1,540)
C3H6N2O2

>  <MolWeight> (1,540)
102.09194

>  <Cat> (1,540)
S1998

>  <Name> (1,540)
D-Cycloserine

>  <Synonyms> (1,540)
RO-1-9213

>  <Target> (1,540)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,540)
free base

>  <CAS> (1,540)
68-41-7

>  <URL> (1,540)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/04022413422D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,541)
1541

>  <Formula> (1,541)
C4H7NaO2

>  <MolWeight> (1,541)
110.08695

>  <Cat> (1,541)
S1999

>  <Name> (1,541)
Sodium butyrate

>  <Synonyms> (1,541)
NaB, Butanoic acid sodium salt

>  <Target> (1,541)
Apoptosis related,Autophagy,HDAC

>  <Form> (1,541)
Sodium Salt

>  <CAS> (1,541)
156-54-7

>  <URL> (1,541)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,542)
1542

>  <Formula> (1,542)
C2H7NO3S

>  <MolWeight> (1,542)
125.14688

>  <Cat> (1,542)
S2008

>  <Name> (1,542)
Taurine

>  <Synonyms> (1,542)
N/A

>  <Target> (1,542)
Others

>  <Form> (1,542)
free base

>  <CAS> (1,542)
107-35-7

>  <URL> (1,542)
http://selleckchem.com/products/Taurine.html

$$$$
Fudosteine.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,543)
1543

>  <Formula> (1,543)
C6H13NO3S

>  <MolWeight> (1,543)
179.23732

>  <Cat> (1,543)
S2129

>  <Name> (1,543)
Fudosteine

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
free base

>  <CAS> (1,543)
13189-98-5

>  <URL> (1,543)
http://selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,544)
1544

>  <Formula> (1,544)
C9H17NO2

>  <MolWeight> (1,544)
171.23678

>  <Cat> (1,544)
S2133

>  <Name> (1,544)
Gabapentin

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
GABA Receptor

>  <Form> (1,544)
Free Base

>  <CAS> (1,544)
60142-96-3

>  <URL> (1,544)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Creatinine.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
1545

>  <Formula> (1,545)
C4H7N3O

>  <MolWeight> (1,545)
113.11788

>  <Cat> (1,545)
S3102

>  <Name> (1,545)
Creatinine

>  <Synonyms> (1,545)
NSC13123

>  <Target> (1,545)
Others

>  <Form> (1,545)
free base

>  <CAS> (1,545)
60-27-5

>  <URL> (1,545)
http://selleckchem.com/products/creatinine.html

$$$$
R 788.cdx
csChFnd80/04022413422D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,546)
1546

>  <Formula> (1,546)
C23H24FN6Na2O9P

>  <MolWeight> (1,546)
624.4231642

>  <Cat> (1,546)
S2206

>  <Name> (1,546)
Fostamatinib (R788) disodium

>  <Synonyms> (1,546)
Tamatinib Fosdium

>  <Target> (1,546)
Syk

>  <Form> (1,546)
Sodium Salt

>  <CAS> (1,546)
1025687-58-4

>  <URL> (1,546)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,547)
1547

>  <Formula> (1,547)
C15H18N2O

>  <MolWeight> (1,547)
242.31622

>  <Cat> (1,547)
S2251

>  <Name> (1,547)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
AChR,GluR

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
102518-79-6

>  <URL> (1,547)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/04022413422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
1548

>  <Formula> (1,548)
C28H32O15

>  <MolWeight> (1,548)
608.54468

>  <Cat> (1,548)
S2292

>  <Name> (1,548)
Diosmin

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
AhR

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
520-27-4

>  <URL> (1,548)
http://selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
1549

>  <Formula> (1,549)
C24H30ClNO3

>  <MolWeight> (1,549)
415.9529

>  <Cat> (1,549)
S2462

>  <Name> (1,549)
Donepezil HCl

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
AChR

>  <Form> (1,549)
Hydrochloride

>  <CAS> (1,549)
120011-70-3

>  <URL> (1,549)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/04022413422D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
1550

>  <Formula> (1,550)
C35H38Cl2N8O4

>  <MolWeight> (1,550)
705.63342

>  <Cat> (1,550)
S2476

>  <Name> (1,550)
Itraconazole?(R 51211)

>  <Synonyms> (1,550)
R 51211

>  <Target> (1,550)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (1,550)
free base

>  <CAS> (1,550)
84625-61-6

>  <URL> (1,550)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
1551

>  <Formula> (1,551)
C12H19BrN2O2

>  <MolWeight> (1,551)
303.19546

>  <Cat> (1,551)
S2490

>  <Name> (1,551)
Neostigmine Bromide

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
AChR

>  <Form> (1,551)
Bromide

>  <CAS> (1,551)
114-80-7

>  <URL> (1,551)
http://selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,552)
1552

>  <Formula> (1,552)
C13H23NO7S

>  <MolWeight> (1,552)
337.38922

>  <Cat> (1,552)
S2507

>  <Name> (1,552)
Salbutamol Sulfate

>  <Synonyms> (1,552)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,552)
Adrenergic Receptor

>  <Form> (1,552)
Sulfate

>  <CAS> (1,552)
51022-70-9

>  <URL> (1,552)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,553)
1553

>  <Formula> (1,553)
C22H23ClN2O8

>  <MolWeight> (1,553)
478.87962

>  <Cat> (1,553)
S2527

>  <Name> (1,553)
Methacycline HCl

>  <Synonyms> (1,553)
Rondomycin

>  <Target> (1,553)
Antibiotics

>  <Form> (1,553)
Hydrochloride

>  <CAS> (1,553)
3963-95-9

>  <URL> (1,553)
http://selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,554)
1554

>  <Formula> (1,554)
C10H12N2O5S

>  <MolWeight> (1,554)
272.27768

>  <Cat> (1,554)
S2530

>  <Name> (1,554)
7-Aminocephalosporanic acid

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
Antibiotics

>  <Form> (1,554)
Free Base

>  <CAS> (1,554)
957-68-6

>  <URL> (1,554)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
untitled.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,555)
1555

>  <Formula> (1,555)
C15H9FN2O3

>  <MolWeight> (1,555)
284.2419632

>  <Cat> (1,555)
S6003

>  <Name> (1,555)
Ataluren (PTC124)

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
CFTR

>  <Form> (1,555)
free base

>  <CAS> (1,555)
775304-57-9

>  <URL> (1,555)
http://selleckchem.com/products/PTC124.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,556)
1556

>  <Formula> (1,556)
C5H10N2O3

>  <MolWeight> (1,556)
146.1445

>  <Cat> (1,556)
S1749

>  <Name> (1,556)
L-Glutamine

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Others

>  <Form> (1,556)
free base

>  <CAS> (1,556)
56-85-9

>  <URL> (1,556)
http://selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/04022413422D

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   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
1557

>  <Formula> (1,557)
C22H22FN3O3

>  <MolWeight> (1,557)
395.4267832

>  <Cat> (1,557)
S2232

>  <Name> (1,557)
Ketanserin

>  <Synonyms> (1,557)
R41468, Ketanserinum

>  <Target> (1,557)
5-HT Receptor

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
74050-98-9

>  <URL> (1,557)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    4.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
1558

>  <Formula> (1,558)
C17H20ClF2N3O3

>  <MolWeight> (1,558)
387.8088064

>  <Cat> (1,558)
S2539

>  <Name> (1,558)
Lomefloxacin HCl

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Antibiotics

>  <Form> (1,558)
Hydrochloride

>  <CAS> (1,558)
98079-52-8

>  <URL> (1,558)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
1559

>  <Formula> (1,559)
C8H9ClN4

>  <MolWeight> (1,559)
196.63686

>  <Cat> (1,559)
S2562

>  <Name> (1,559)
Hydralazine HCl

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
Potassium Channel

>  <Form> (1,559)
Hydrochloride

>  <CAS> (1,559)
304-20-1

>  <URL> (1,559)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Neomycin sulfate.cdx
csChFnd80/04022413422D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    9.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   11.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    7.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5413    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    5.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6413    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9413    7.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    6.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    8.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    8.9621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8618    7.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    8.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1933    9.6621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8618   10.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4307   11.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   10.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5965    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5965    8.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    7.8147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    8.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296   10.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0172    5.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
1560

>  <Formula> (1,560)
C23H48N6O17S

>  <MolWeight> (1,560)
712.72222

>  <Cat> (1,560)
S2568

>  <Name> (1,560)
Neomycin sulfate

>  <Synonyms> (1,560)
Framycin sulfate

>  <Target> (1,560)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (1,560)
Sulfate

>  <CAS> (1,560)
28002-70-2 ,1405-10-3

>  <URL> (1,560)
http://selleckchem.com/products/Neomycin-sulfate.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/04022413422D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,561)
1561

>  <Formula> (1,561)
C6H13Cl2N7O3

>  <MolWeight> (1,561)
302.11852

>  <Cat> (1,561)
S2560

>  <Name> (1,561)
Amiloride HCl dihydrate

>  <Synonyms> (1,561)
MK-870 hydrochloride dihydrate

>  <Target> (1,561)
Sodium Channel

>  <Form> (1,561)
hydrochloride & dihydrate

>  <CAS> (1,561)
17440-83-4

>  <URL> (1,561)
http://selleckchem.com/products/amilorida.html

$$$$
Adenine sulfate.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
1562

>  <Formula> (1,562)
C10H12N10O4S

>  <MolWeight> (1,562)
368.33188

>  <Cat> (1,562)
S1982

>  <Name> (1,562)
Adenine sulfate

>  <Synonyms> (1,562)
Adenine hemisulfate

>  <Target> (1,562)
DNA/RNA Synthesis

>  <Form> (1,562)
Sulfate

>  <CAS> (1,562)
321-30-2

>  <URL> (1,562)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/04022413422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
1563

>  <Formula> (1,563)
C10H14N5Na2O13P3

>  <MolWeight> (1,563)
551.144683

>  <Cat> (1,563)
S1985

>  <Name> (1,563)
ATP disodium

>  <Synonyms> (1,563)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (1,563)
Others

>  <Form> (1,563)
Disodium Salt

>  <CAS> (1,563)
987-65-5

>  <URL> (1,563)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
1564

>  <Formula> (1,564)
C25H29Cl3N2

>  <MolWeight> (1,564)
463.87016

>  <Cat> (1,564)
S1986

>  <Name> (1,564)
Meclizine 2HCl

>  <Synonyms> (1,564)
NSC 28728,Meclozine dihydrochloride

>  <Target> (1,564)
CAR,Histamine Receptor

>  <Form> (1,564)
Dihydrochloride

>  <CAS> (1,564)
1104-22-9

>  <URL> (1,564)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
1565

>  <Formula> (1,565)
C12H20ClN3O

>  <MolWeight> (1,565)
257.7597

>  <Cat> (1,565)
S1995

>  <Name> (1,565)
Procarbazine HCl

>  <Synonyms> (1,565)
NSC-77213 HCl

>  <Target> (1,565)
DNA/RNA Synthesis

>  <Form> (1,565)
Hydrochloride

>  <CAS> (1,565)
366-70-1

>  <URL> (1,565)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
1566

>  <Formula> (1,566)
C14H15Cl2NS

>  <MolWeight> (1,566)
300.2466

>  <Cat> (1,566)
S1984

>  <Name> (1,566)
Ticlopidine HCl

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
P2 Receptor

>  <Form> (1,566)
Hydrochloride

>  <CAS> (1,566)
53885-35-1

>  <URL> (1,566)
http://selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,567)
1567

>  <Formula> (1,567)
C19H23Cl2N5O

>  <MolWeight> (1,567)
408.32482

>  <Cat> (1,567)
S2582

>  <Name> (1,567)
Trazodone HCl

>  <Synonyms> (1,567)
AF-1161, KB-831

>  <Target> (1,567)
5-HT Receptor

>  <Form> (1,567)
Hydrochloride

>  <CAS> (1,567)
25332-39-2

>  <URL> (1,567)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
1568

>  <Formula> (1,568)
C23H14Na2O11

>  <MolWeight> (1,568)
512.3302

>  <Cat> (1,568)
S1911

>  <Name> (1,568)
Disodium Cromoglycate

>  <Synonyms> (1,568)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (1,568)
Calcium Channel

>  <Form> (1,568)
Disodium Salt

>  <CAS> (1,568)
15826-37-6

>  <URL> (1,568)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,569)
1569

>  <Formula> (1,569)
C15H13NO3S2

>  <MolWeight> (1,569)
319.39862

>  <Cat> (1,569)
S2035

>  <Name> (1,569)
Epalrestat (ONO-2235)

>  <Synonyms> (1,569)
ONO-2235

>  <Target> (1,569)
Aldose Reductase,Carbohydrate Metabolism

>  <Form> (1,569)
free base

>  <CAS> (1,569)
82159-09-9

>  <URL> (1,569)
http://selleckchem.com/products/epalrestat.html

$$$$
Tranexamic acid.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
1570

>  <Formula> (1,570)
C8H15NO2

>  <MolWeight> (1,570)
157.2102

>  <Cat> (1,570)
S1875

>  <Name> (1,570)
Tranexamic Acid

>  <Synonyms> (1,570)
Transamin

>  <Target> (1,570)
Others

>  <Form> (1,570)
free base

>  <CAS> (1,570)
1197-18-8

>  <URL> (1,570)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Flubendazole.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,571)
1571

>  <Formula> (1,571)
C16H12FN3O3

>  <MolWeight> (1,571)
313.2831832

>  <Cat> (1,571)
S1837

>  <Name> (1,571)
Flubendazole

>  <Synonyms> (1,571)
Flumoxanal, NSC 313680

>  <Target> (1,571)
Autophagy,Parasite

>  <Form> (1,571)
free base

>  <CAS> (1,571)
31430-15-6

>  <URL> (1,571)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
NADIDE.cdx
csChFnd80/04022413422D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,572)
1572

>  <Formula> (1,572)
C21H27N7O14P2

>  <MolWeight> (1,572)
663.425102

>  <Cat> (1,572)
S2518

>  <Name> (1,572)
NAD+

>  <Synonyms> (1,572)
¦Â-DPN, ¦Â-NAD, ¦Â-Nicotinamide Adenine Dinucleotide,nicotinamide adenine dinucleotide

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
53-84-9

>  <URL> (1,572)
http://selleckchem.com/products/nad.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,573)
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>  <Cat> (1,573)
S2572

>  <Name> (1,573)
Streptomycin sulfate

>  <Synonyms> (1,573)
Phytomycin

>  <Target> (1,573)
Antibiotics for Plant Cell Culture,Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (1,573)
1.5 Sulfate

>  <CAS> (1,573)
3810-74-0

>  <URL> (1,573)
http://selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,574)
1574

>  <Formula> (1,574)
C18H34ClN2O8PS

>  <MolWeight> (1,574)
504.962921

>  <Cat> (1,574)
S2048

>  <Name> (1,574)
Clindamycin Phosphate

>  <Synonyms> (1,574)
NSC 618653

>  <Target> (1,574)
Antibiotics

>  <Form> (1,574)
free base

>  <CAS> (1,574)
24729-96-2

>  <URL> (1,574)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
1575

>  <Formula> (1,575)
C2H8O7P2

>  <MolWeight> (1,575)
206.028242

>  <Cat> (1,575)
S1857

>  <Name> (1,575)
Etidronate

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
phosphatase

>  <Form> (1,575)
free base

>  <CAS> (1,575)
2809-21-4

>  <URL> (1,575)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,576)
1576

>  <Formula> (1,576)
C13H10ClN3O4S2

>  <MolWeight> (1,576)
371.8192

>  <Cat> (1,576)
S2047

>  <Name> (1,576)
Lornoxicam

>  <Synonyms> (1,576)
Chlortenoxicam

>  <Target> (1,576)
COX

>  <Form> (1,576)
free base

>  <CAS> (1,576)
70374-39-9

>  <URL> (1,576)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/04022413422D

 31 28  0  0  0  0  0  0  0  0999 V2000
    4.0376    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8831    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,577)
1577

>  <Formula> (1,577)
C16H28GdN5O9

>  <MolWeight> (1,577)
591.67162

>  <Cat> (1,577)
S1751

>  <Name> (1,577)
Gadodiamide Hydrate

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Others

>  <Form> (1,577)
Hydrate

>  <CAS> (1,577)
122795-43-1

>  <URL> (1,577)
http://selleckchem.com/products/Gadodiamide(Omniscan).html

$$$$

csChFnd80/04022413422D

 55 55  0  0  0  0  0  0  0  0999 V2000
    7.4622    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,578)
1578

>  <Formula> (1,578)
C25H46N14O11S

>  <MolWeight> (1,578)
750.78494

>  <Cat> (1,578)
S4234

>  <Name> (1,578)
Capreomycin Sulfate

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Antibiotics

>  <Form> (1,578)
Sulfate

>  <CAS> (1,578)
1405-37-4

>  <URL> (1,578)
http://selleckchem.com/products/capreomycin-sulfate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/04022413422D

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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,579)
1579

>  <Formula> (1,579)
C9H11NO2

>  <MolWeight> (1,579)
165.18914

>  <Cat> (1,579)
S4153

>  <Name> (1,579)
D-Phenylalanine

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Others

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
673-06-3

>  <URL> (1,579)
http://selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,580)
1580

>  <Formula> (1,580)
C17H20ClNO

>  <MolWeight> (1,580)
289.7998

>  <Cat> (1,580)
S4180

>  <Name> (1,580)
Nefopam HCl

>  <Synonyms> (1,580)
Fenazoxine hydrochloride

>  <Target> (1,580)
Sodium Channel

>  <Form> (1,580)
Hydrochloride

>  <CAS> (1,580)
23327-57-3

>  <URL> (1,580)
http://selleckchem.com/products/nefopam-hcl.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/04022413422D

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    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 44  1  6  0  0  0
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 46 47  2  0  0  0  0
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M  END
>  <Mol_ID> (1,581)
1581

>  <Formula> (1,581)
C23H47N5O18S

>  <MolWeight> (1,581)
713.70698

>  <Cat> (1,581)
S4183

>  <Name> (1,581)
Paromomycin Sulfate

>  <Synonyms> (1,581)
Aminosidine sulfate

>  <Target> (1,581)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (1,581)
Sulfate

>  <CAS> (1,581)
1263-89-4

>  <URL> (1,581)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
1582

>  <Formula> (1,582)
C26H24N6O4S

>  <MolWeight> (1,582)
516.57156

>  <Cat> (1,582)
S4236

>  <Name> (1,582)
Proflavine Hemisulfate

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Anti-infection,DNA/RNA Synthesis

>  <Form> (1,582)
Sulfate

>  <CAS> (1,582)
1811-28-5

>  <URL> (1,582)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,583)
1583

>  <Formula> (1,583)
C6H10NaO6

>  <MolWeight> (1,583)
201.12977

>  <Cat> (1,583)
S4245

>  <Name> (1,583)
Sodium ascorbate

>  <Synonyms> (1,583)
Sodium Vitamin C

>  <Target> (1,583)
Vitamin

>  <Form> (1,583)
Sodium Salt

>  <CAS> (1,583)
134-03-2

>  <URL> (1,583)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/04022413422D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
1584

>  <Formula> (1,584)
C12H10BiK5O14+2

>  <MolWeight> (1,584)
782.67128

>  <Cat> (1,584)
S4093

>  <Name> (1,584)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Antibiotics,Bacterial

>  <Form> (1,584)
Potassium salt

>  <CAS> (1,584)
880149-29-1

>  <URL> (1,584)
http://selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/04022413422D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
1585

>  <Formula> (1,585)
CH2Cl2Na2O6P2

>  <MolWeight> (1,585)
288.856042

>  <Cat> (1,585)
S4108

>  <Name> (1,585)
Clodronate Disodium

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Others

>  <Form> (1,585)
Disodium salt

>  <CAS> (1,585)
22560-50-5

>  <URL> (1,585)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/04022413422D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   27.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   35.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   35.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   37.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5922   37.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   37.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   35.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   35.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   34.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6010   37.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   33.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   35.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   37.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   37.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,586)
1586

>  <Formula> (1,586)
C104H206N32O46S5

>  <MolWeight> (1,586)
2801.26024

>  <Cat> (1,586)
S4029

>  <Name> (1,586)
Colistin Sulfate

>  <Synonyms> (1,586)
Polymixin E Sulfate

>  <Target> (1,586)
Bacterial

>  <Form> (1,586)
Sulfate

>  <CAS> (1,586)
1264-72-8

>  <URL> (1,586)
http://selleckchem.com/products/colistin-sulfate.html

$$$$
LM-3632.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,587)
1587

>  <Formula> (1,587)
C31H45F6N9O12

>  <MolWeight> (1,587)
849.7325192

>  <Cat> (1,587)
S7844

>  <Name> (1,587)
Cyclo(RGDyK)

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Integrin

>  <Form> (1,587)
ditrifluoroacetic acid

>  <CAS> (1,587)
250612-42-1

>  <URL> (1,587)
http://selleckchem.com/products/cyclo-rgdyk.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,588)
1588

>  <Formula> (1,588)
C22H28FNa2O8P

>  <MolWeight> (1,588)
516.4046242

>  <Cat> (1,588)
S4028

>  <Name> (1,588)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,588)
Dexamethasone?21-phosphate disodium salt

>  <Target> (1,588)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (1,588)
Disodium salt

>  <CAS> (1,588)
55203-24-2

>  <URL> (1,588)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,589)
1589

>  <Formula> (1,589)
C16H31N2O8P

>  <MolWeight> (1,589)
410.399701

>  <Cat> (1,589)
S2597

>  <Name> (1,589)
Oseltamivir Phosphate

>  <Synonyms> (1,589)
Tamiflu

>  <Target> (1,589)
Influenza Virus,Neuraminidase

>  <Form> (1,589)
Phosphate salt

>  <CAS> (1,589)
204255-11-8

>  <URL> (1,589)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/04022413422D

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  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C5H15N3O8P2

>  <MolWeight> (1,590)
307.135422

>  <Cat> (1,590)
S4117

>  <Name> (1,590)
Histamine Phosphate

>  <Synonyms> (1,590)
Histamine diphosphate

>  <Target> (1,590)
Histamine Receptor

>  <Form> (1,590)
Phosphate

>  <CAS> (1,590)
51-74-1

>  <URL> (1,590)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C18H23N5NaO8P

>  <MolWeight> (1,591)
491.367451

>  <Cat> (1,591)
S7858

>  <Name> (1,591)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,591)
dbcAMP

>  <Target> (1,591)
PDE,PKA

>  <Form> (1,591)
sodium salt

>  <CAS> (1,591)
16980-89-5

>  <URL> (1,591)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,592)
1592

>  <Formula> (1,592)
C21H27N3O5

>  <MolWeight> (1,592)
401.45618

>  <Cat> (1,592)
S4382

>  <Name> (1,592)
Pyrilamine Maleate

>  <Synonyms> (1,592)
Mepyramine Maleate

>  <Target> (1,592)
Histamine Receptor

>  <Form> (1,592)
maleate

>  <CAS> (1,592)
59-33-6

>  <URL> (1,592)
https://www.selleckchem.com/products/pyrilamine-maleate.html

$$$$
Oleuropein.cdx
csChFnd80/04022413422D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,593)
1593

>  <Formula> (1,593)
C25H32O13

>  <MolWeight> (1,593)
540.51378

>  <Cat> (1,593)
S7867

>  <Name> (1,593)
Oleuropein

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,593)
free base

>  <CAS> (1,593)
32619-42-4

>  <URL> (1,593)
http://selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/04022413422D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
1594

>  <Formula> (1,594)
C39H67N5O7

>  <MolWeight> (1,594)
717.97858

>  <Cat> (1,594)
S7721

>  <Name> (1,594)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,594)
SGD-1010

>  <Target> (1,594)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,594)
free base

>  <CAS> (1,594)
474645-27-7

>  <URL> (1,594)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
S5121 Phytol.cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
1595

>  <Formula> (1,595)
C20H40O

>  <MolWeight> (1,595)
296.531

>  <Cat> (1,595)
S5121

>  <Name> (1,595)
Phytol

>  <Synonyms> (1,595)
Trans-Phytol

>  <Target> (1,595)
PPAR

>  <Form> (1,595)
free base

>  <CAS> (1,595)
150-86-7

>  <URL> (1,595)
http://selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
1596

>  <Formula> (1,596)
C10H16O

>  <MolWeight> (1,596)
152.23344

>  <Cat> (1,596)
S5138

>  <Name> (1,596)
Citral

>  <Synonyms> (1,596)
Geranialdehyde

>  <Target> (1,596)
Immunology & Inflammation related

>  <Form> (1,596)
free base

>  <CAS> (1,596)
5392-40-5

>  <URL> (1,596)
http://selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
1597

>  <Formula> (1,597)
C8H16O2

>  <MolWeight> (1,597)
144.21144

>  <Cat> (1,597)
S3944

>  <Name> (1,597)
Valproic acid (VPA)

>  <Synonyms> (1,597)
2-Propylvaleric Acid, Valproate

>  <Target> (1,597)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,597)
free base

>  <CAS> (1,597)
99-66-1

>  <URL> (1,597)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3965 Vanillyl Butyl Ether.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6881    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    4.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
1598

>  <Formula> (1,598)
C12H18O3

>  <MolWeight> (1,598)
210.26952

>  <Cat> (1,598)
S3965

>  <Name> (1,598)
Vanillyl Butyl Ether

>  <Synonyms> (1,598)
4-(Butoxymethyl)-2-methoxyphenol

>  <Target> (1,598)
Others

>  <CAS> (1,598)
82654-98-6

>  <URL> (1,598)
http://selleckchem.com/products/vanillyl-butyl-ether.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/04022413422D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
1599

>  <Formula> (1,599)
C6H15ClN2O2

>  <MolWeight> (1,599)
182.6485

>  <Cat> (1,599)
S3953

>  <Name> (1,599)
L-Lysine hydrochloride

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
Others

>  <Form> (1,599)
hydrochloride

>  <CAS> (1,599)
657-27-2

>  <URL> (1,599)
http://selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
1600

>  <Formula> (1,600)
C8H8O3

>  <MolWeight> (1,600)
152.14732

>  <Cat> (1,600)
S3756

>  <Name> (1,600)
Methyl salicylate

>  <Synonyms> (1,600)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,600)
TRP Channel

>  <Form> (1,600)
free base

>  <CAS> (1,600)
119-36-8

>  <URL> (1,600)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
1601

>  <Formula> (1,601)
C9H8O

>  <MolWeight> (1,601)
132.15922

>  <Cat> (1,601)
S3763

>  <Name> (1,601)
Cinnamaldehyde

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
TRP Channel

>  <Form> (1,601)
free base

>  <CAS> (1,601)
14371-10-9

>  <URL> (1,601)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
1602

>  <Formula> (1,602)
C19H21NO2

>  <MolWeight> (1,602)
295.37554

>  <Cat> (1,602)
S3821

>  <Name> (1,602)
Nuciferine

>  <Synonyms> (1,602)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (1,602)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (1,602)
free base

>  <CAS> (1,602)
475-83-2

>  <URL> (1,602)
http://selleckchem.com/products/nuciferine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/04022413422D

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    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 11  1  6  0  0  0
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 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
1603

>  <Formula> (1,603)
C54H83NaO23

>  <MolWeight> (1,603)
1123.21279

>  <Cat> (1,603)
S3770

>  <Name> (1,603)
Sodium Aescinate

>  <Synonyms> (1,603)
Escin sodium salt

>  <Target> (1,603)
NF-¦ÊB

>  <Form> (1,603)
sodium salt

>  <CAS> (1,603)
20977-05-3

>  <URL> (1,603)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,604)
1604

>  <Formula> (1,604)
C10H14O

>  <MolWeight> (1,604)
150.21756

>  <Cat> (1,604)
S3788

>  <Name> (1,604)
Carvacrol

>  <Synonyms> (1,604)
cymophenol

>  <Target> (1,604)
AChR

>  <Form> (1,604)
free base

>  <CAS> (1,604)
499-75-2

>  <URL> (1,604)
http://selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/04022413422D

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    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
1605

>  <Formula> (1,605)
C10H12O

>  <MolWeight> (1,605)
148.20168

>  <Cat> (1,605)
S3779

>  <Name> (1,605)
cis-Anethole

>  <Synonyms> (1,605)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,605)
Others

>  <Form> (1,605)
free base

>  <CAS> (1,605)
104-46-1

>  <URL> (1,605)
http://selleckchem.com/products/cis-anethole.html

$$$$
S3752 isoleucine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
1606

>  <Formula> (1,606)
C6H13NO2

>  <MolWeight> (1,606)
131.17292

>  <Cat> (1,606)
S3752

>  <Name> (1,606)
isoleucine

>  <Synonyms> (1,606)
Ile

>  <Target> (1,606)
Others

>  <Form> (1,606)
free base

>  <CAS> (1,606)
73-32-5

>  <URL> (1,606)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
1607

>  <Formula> (1,607)
C6H13NO2

>  <MolWeight> (1,607)
131.17292

>  <Cat> (1,607)
S3753

>  <Name> (1,607)
L-Leucine

>  <Synonyms> (1,607)
(S)-Leucine, Leu

>  <Target> (1,607)
mTOR

>  <Form> (1,607)
free base

>  <CAS> (1,607)
61-90-5

>  <URL> (1,607)
http://selleckchem.com/products/l-leucine.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/04022413422D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,608)
1608

>  <Formula> (1,608)
C30H26O13

>  <MolWeight> (1,608)
594.51964

>  <Cat> (1,608)
S5105

>  <Name> (1,608)
Proanthocyanidins

>  <Synonyms> (1,608)
condensed tannins

>  <Target> (1,608)
Bacterial

>  <Form> (1,608)
free base

>  <CAS> (1,608)
20347-71-1

>  <URL> (1,608)
http://selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,609)
1609

>  <Formula> (1,609)
C12H20O2

>  <MolWeight> (1,609)
196.286

>  <Cat> (1,609)
S3893

>  <Name> (1,609)
Bornyl acetate

>  <Synonyms> (1,609)
Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,609)
Immunology & Inflammation related

>  <Form> (1,609)
free base

>  <CAS> (1,609)
76-49-3

>  <URL> (1,609)
http://selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
1610

>  <Formula> (1,610)
C5H10N2O3

>  <MolWeight> (1,610)
146.1445

>  <Cat> (1,610)
S3963

>  <Name> (1,610)
DL-Glutamine

>  <Synonyms> (1,610)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (1,610)
Others

>  <Form> (1,610)
free base

>  <CAS> (1,610)
6899-04-3

>  <URL> (1,610)
http://selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,611)
1611

>  <Formula> (1,611)
C21H26N2O3

>  <MolWeight> (1,611)
354.44274

>  <Cat> (1,611)
S3891

>  <Name> (1,611)
Vincamine

>  <Synonyms> (1,611)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,611)
Others

>  <Form> (1,611)
free base

>  <CAS> (1,611)
1617-90-9

>  <URL> (1,611)
http://selleckchem.com/products/vincamine.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/04022413422D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
1612

>  <Formula> (1,612)
C14H27NaO5S

>  <MolWeight> (1,612)
330.41595

>  <Cat> (1,612)
S3801

>  <Name> (1,612)
Sodium Houttuyfonate

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Anti-infection

>  <Form> (1,612)
sodium salt

>  <CAS> (1,612)
1847-58-1

>  <URL> (1,612)
http://selleckchem.com/products/sodium-houttuyfonate.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8282    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    9.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6864    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9031    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6864    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    6.3098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4689    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    7.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    6.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3324    5.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5253    9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    9.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    5.4756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
1613

>  <Formula> (1,613)
C17H36N4O14S

>  <MolWeight> (1,613)
552.55114

>  <Cat> (1,613)
S4215

>  <Name> (1,613)
Ribostamycin Sulfate

>  <Synonyms> (1,613)
Vistamycin Sulfate,Landamycine

>  <Target> (1,613)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,613)
Sulfate

>  <CAS> (1,613)
53797-35-6

>  <URL> (1,613)
http://selleckchem.com/products/ribostamycin-sulfate.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/04022413422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
1614

>  <Formula> (1,614)
C36H60O2

>  <MolWeight> (1,614)
524.8604

>  <Cat> (1,614)
S4126

>  <Name> (1,614)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (1,614)
Vitamin A palmitate

>  <Target> (1,614)
Vitamin

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
79-81-2

>  <URL> (1,614)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
14028-44-5.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1615

>  <Formula> (1,615)
C17H16ClN3O

>  <MolWeight> (1,615)
313.78144

>  <Cat> (1,615)
S4218

>  <Name> (1,615)
Amoxapine

>  <Synonyms> (1,615)
CL 67772,Asendin

>  <Target> (1,615)
Amino acid transporter,GlyT

>  <Form> (1,615)
free base

>  <CAS> (1,615)
14028-44-5

>  <URL> (1,615)
http://selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,616)
1616

>  <Formula> (1,616)
C23H28ClN3O7

>  <MolWeight> (1,616)
493.93732

>  <Cat> (1,616)
S4226

>  <Name> (1,616)
Minocycline (CL 59806) HCl

>  <Synonyms> (1,616)
Minocin

>  <Target> (1,616)
Antibiotics

>  <Form> (1,616)
Hydrochloride

>  <CAS> (1,616)
13614-98-7

>  <URL> (1,616)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,617)
1617

>  <Formula> (1,617)
C21H43N5O15S

>  <MolWeight> (1,617)
637.65562

>  <Cat> (1,617)
S4254

>  <Name> (1,617)
Apramycin Sulfate

>  <Synonyms> (1,617)
Ai3-29795

>  <Target> (1,617)
Antibiotics

>  <Form> (1,617)
Sulfate

>  <CAS> (1,617)
65710-07-8

>  <URL> (1,617)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,618)
1618

>  <Formula> (1,618)
C16H17N3O4S

>  <MolWeight> (1,618)
347.38888

>  <Cat> (1,618)
S1502

>  <Name> (1,618)
Cephalexin

>  <Synonyms> (1,618)
Cefalexin

>  <Target> (1,618)
Antibiotics,Bacterial

>  <Form> (1,618)
free base

>  <CAS> (1,618)
15686-71-2

>  <URL> (1,618)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,619)
1619

>  <Formula> (1,619)
C17H15BrF2N4O3

>  <MolWeight> (1,619)
441.2268064

>  <Cat> (1,619)
S7007

>  <Name> (1,619)
Binimetinib (MEK162)

>  <Synonyms> (1,619)
ARRY-162,ARRY-438162

>  <Target> (1,619)
Apoptosis related,Autophagy,MEK

>  <Form> (1,619)
free base

>  <CAS> (1,619)
606143-89-9

>  <URL> (1,619)
http://selleckchem.com/products/mek162.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,620)
1620

>  <Formula> (1,620)
C9H16ClNO2

>  <MolWeight> (1,620)
205.68184

>  <Cat> (1,620)
S4301

>  <Name> (1,620)
(R)-(+)-Atenolol HCl

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Adrenergic Receptor

>  <Form> (1,620)
Hydrochloride

>  <CAS> (1,620)
56715-13-0

>  <URL> (1,620)
http://selleckchem.com/products/atenolol.html

$$$$
aminacrine.cdx
csChFnd80/04022413422D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,621)
1621

>  <Formula> (1,621)
C13H10N2

>  <MolWeight> (1,621)
194.2319

>  <Cat> (1,621)
S4303

>  <Name> (1,621)
9-Aminoacridine

>  <Synonyms> (1,621)
Aminacrine

>  <Target> (1,621)
Anti-infection

>  <Form> (1,621)
free base

>  <CAS> (1,621)
90-45-9

>  <URL> (1,621)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
anisindione.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.2950    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,622)
1622

>  <Formula> (1,622)
C16H12O3

>  <MolWeight> (1,622)
252.26468

>  <Cat> (1,622)
S4304

>  <Name> (1,622)
Anisindione

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
Others

>  <CAS> (1,622)
117-37-3

>  <URL> (1,622)
http://selleckchem.com/products/anisindione.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,623)
1623

>  <Formula> (1,623)
C17H32BrNO2

>  <MolWeight> (1,623)
362.34548

>  <Cat> (1,623)
S4305

>  <Name> (1,623)
Anisotropine Methylbromide

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Others

>  <Form> (1,623)
methylbromide

>  <CAS> (1,623)
80-50-2

>  <URL> (1,623)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
bendroflumethiazide.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,624)
1624

>  <Formula> (1,624)
C15H14F3N3O4S2

>  <MolWeight> (1,624)
421.4145696

>  <Cat> (1,624)
S4387

>  <Name> (1,624)
Bendroflumethiazide

>  <Synonyms> (1,624)
Bendrofluazide

>  <Target> (1,624)
Others

>  <CAS> (1,624)
73-48-3

>  <URL> (1,624)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
bentiromide.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,625)
1625

>  <Formula> (1,625)
C23H20N2O5

>  <MolWeight> (1,625)
404.4153

>  <Cat> (1,625)
S4388

>  <Name> (1,625)
Bentiromide

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
Others

>  <CAS> (1,625)
37106-97-1

>  <URL> (1,625)
http://selleckchem.com/products/bentiromide.html

$$$$
benzthiazide.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,626)
1626

>  <Formula> (1,626)
C15H14ClN3O4S3

>  <MolWeight> (1,626)
431.93736

>  <Cat> (1,626)
S4308

>  <Name> (1,626)
Benzthiazide

>  <Synonyms> (1,626)
Benzothiazide

>  <Target> (1,626)
Others

>  <Form> (1,626)
Free Base

>  <CAS> (1,626)
91-33-8

>  <URL> (1,626)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (1,627)
1627

>  <Formula> (1,627)
C28H29NO4

>  <MolWeight> (1,627)
443.53416

>  <Cat> (1,627)
S4389

>  <Name> (1,627)
Bephenium Hydroxynaphthoate

>  <Synonyms> (1,627)
NSC 759245

>  <Target> (1,627)
AChR,Parasite

>  <Form> (1,627)
hydroxynaphthoa

>  <CAS> (1,627)
3818-50-6

>  <URL> (1,627)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
calcium gluceptate.cdx
csChFnd80/04022413422D

 31 30  0  0  0  0  0  0  0  0999 V2000
   13.8044    6.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3362    4.7817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9561    7.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1918    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9451    4.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,628)
1628

>  <Formula> (1,628)
C14H26CaO16

>  <MolWeight> (1,628)
490.42464

>  <Cat> (1,628)
S4311

>  <Name> (1,628)
Calcium Gluceptate

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
Gluceptate

>  <CAS> (1,628)
17140-60-2

>  <URL> (1,628)
http://www.selleckchem.com/products/calcium-gluceptate.html

$$$$
camylofine chlorhydrate.cdx
csChFnd80/04022413422D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
1629

>  <Formula> (1,629)
C19H34Cl2N2O2

>  <MolWeight> (1,629)
393.39146

>  <Cat> (1,629)
S4391

>  <Name> (1,629)
Camylofin Chlorhydrate

>  <Synonyms> (1,629)
Camylofine Chlorhydrate

>  <Target> (1,629)
Others

>  <Form> (1,629)
chlorhydrate

>  <CAS> (1,629)
54-30-8

>  <URL> (1,629)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,630)
1630

>  <Formula> (1,630)
C22H29KO4

>  <MolWeight> (1,630)
396.56156

>  <Cat> (1,630)
S4392

>  <Name> (1,630)
Potassium Canrenoate

>  <Synonyms> (1,630)
Canrenoic Acid Potassium Salt

>  <Target> (1,630)
Others

>  <CAS> (1,630)
2181-04-6

>  <URL> (1,630)
http://selleckchem.com/products/potassium-canrenoate.html

$$$$
carbadox.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,631)
1631

>  <Formula> (1,631)
C11H10N4O4

>  <MolWeight> (1,631)
262.2215

>  <Cat> (1,631)
S4312

>  <Name> (1,631)
Carbadox

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Others

>  <Form> (1,631)
Free Base

>  <CAS> (1,631)
6804-07-5

>  <URL> (1,631)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/04022413422D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3420   12.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,632)
1632

>  <Formula> (1,632)
C34H48Na2O7

>  <MolWeight> (1,632)
614.72026

>  <Cat> (1,632)
S4368

>  <Name> (1,632)
Carbenoxolone Sodium

>  <Synonyms> (1,632)
N/A

>  <Target> (1,632)
Others

>  <Form> (1,632)
disodiuM

>  <CAS> (1,632)
7421-40-1

>  <URL> (1,632)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/04022413422D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7732    8.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    5.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    1.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    5.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 18  1  0  0  0  0
  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 35  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,633)
1633

>  <Formula> (1,633)
C22H32N6O12S2

>  <MolWeight> (1,633)
636.65248

>  <Cat> (1,633)
S4314

>  <Name> (1,633)
Ceftazidime Pentahydrate

>  <Synonyms> (1,633)
O.O.O.O.O.[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O |r, c:8, 10, 12, 36, t:6, 32|

>  <Target> (1,633)
Others

>  <Form> (1,633)
Pentahydrate

>  <CAS> (1,633)
78439-06-2

>  <URL> (1,633)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
cephapirin sodium.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9709    8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   10.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,634)
1634

>  <Formula> (1,634)
C17H16N3NaO6S2

>  <MolWeight> (1,634)
445.44521

>  <Cat> (1,634)
S4393

>  <Name> (1,634)
Cephapirin Sodium

>  <Synonyms> (1,634)
Cefapirin Sodium

>  <Target> (1,634)
Antibiotics,Bacterial

>  <Form> (1,634)
sodium

>  <CAS> (1,634)
24356-60-3

>  <URL> (1,634)
http://selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,635)
1635

>  <Formula> (1,635)
C12H10N2O5

>  <MolWeight> (1,635)
262.2182

>  <Cat> (1,635)
S4361

>  <Name> (1,635)
Cinoxacin

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
Bacterial

>  <CAS> (1,635)
28657-80-9

>  <URL> (1,635)
http://selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,636)
1636

>  <Formula> (1,636)
C21H26Cl2O

>  <MolWeight> (1,636)
365.33654

>  <Cat> (1,636)
S4394

>  <Name> (1,636)
Clofoctol

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <CAS> (1,636)
37693-01-9

>  <URL> (1,636)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
1637

>  <Formula> (1,637)
C19H36ClNO2

>  <MolWeight> (1,637)
345.94764

>  <Cat> (1,637)
S4373

>  <Name> (1,637)
Dicyclomine HCl

>  <Synonyms> (1,637)
Dicycloverine HCl

>  <Target> (1,637)
Others

>  <Form> (1,637)
Hydrochloride

>  <CAS> (1,637)
67-92-5

>  <URL> (1,637)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
disopyramide phosphate.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,638)
1638

>  <Formula> (1,638)
C21H32N3O5P

>  <MolWeight> (1,638)
437.469641

>  <Cat> (1,638)
S4322

>  <Name> (1,638)
Disopyramide Phosphate

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
Others

>  <Form> (1,638)
phosphate

>  <CAS> (1,638)
22059-60-5

>  <URL> (1,638)
http://www.selleckchem.com/products/disopyramide-phosphate.html

$$$$
ethoxzolamide.cdx
csChFnd80/04022413422D

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    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,639)
1639

>  <Formula> (1,639)
C9H10N2O3S2

>  <MolWeight> (1,639)
258.3173

>  <Cat> (1,639)
S4326

>  <Name> (1,639)
Ethoxzolamide

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
Carbonic Anhydrase

>  <Form> (1,639)
Free Base

>  <CAS> (1,639)
452-35-7

>  <URL> (1,639)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5249    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,640)
1640

>  <Formula> (1,640)
C7H18NO7P

>  <MolWeight> (1,640)
259.194081

>  <Cat> (1,640)
S4385

>  <Name> (1,640)
Fosfomycin Tromethamine

>  <Synonyms> (1,640)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (1,640)
Others

>  <Form> (1,640)
tromethamine

>  <CAS> (1,640)
78964-85-9

>  <URL> (1,640)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
1641

>  <Formula> (1,641)
C19H18Cl2N2O4

>  <MolWeight> (1,641)
409.26322

>  <Cat> (1,641)
S4362

>  <Name> (1,641)
Glafenine HCl

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
Others

>  <Form> (1,641)
hydrochloride

>  <CAS> (1,641)
65513-72-6

>  <URL> (1,641)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  4  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
1642

>  <Formula> (1,642)
C19H25ClN2

>  <MolWeight> (1,642)
316.8682

>  <Cat> (1,642)
S4377

>  <Name> (1,642)
Imipramine HCl

>  <Synonyms> (1,642)
Melipramine HCl,G 22355

>  <Target> (1,642)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,642)
hydrochloride

>  <CAS> (1,642)
113-52-0

>  <URL> (1,642)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,643)
1643

>  <Formula> (1,643)
C14H25NO6S

>  <MolWeight> (1,643)
335.4164

>  <Cat> (1,643)
S4330

>  <Name> (1,643)
Isoetharine Mesylate

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Others

>  <Form> (1,643)
mesylate

>  <CAS> (1,643)
7279-75-6

>  <URL> (1,643)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mepenzolate bromide.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
1644

>  <Formula> (1,644)
C21H26BrNO3

>  <MolWeight> (1,644)
420.34004

>  <Cat> (1,644)
S4375

>  <Name> (1,644)
Mepenzolate Bromide

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
Others

>  <Form> (1,644)
bromide

>  <CAS> (1,644)
76-90-4

>  <URL> (1,644)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,645)
1645

>  <Formula> (1,645)
C27H32N2O4S3

>  <MolWeight> (1,645)
544.74898

>  <Cat> (1,645)
S4334

>  <Name> (1,645)
Mesoridazine Besylate

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Others

>  <Form> (1,645)
besylate

>  <CAS> (1,645)
32672-69-8

>  <URL> (1,645)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/04022413422D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    8.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   11.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    8.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   12.5580    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2520   13.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   13.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
1646

>  <Formula> (1,646)
C22H36N2O10S

>  <MolWeight> (1,646)
520.59364

>  <Cat> (1,646)
S4335

>  <Name> (1,646)
Metaproterenol Sulfate

>  <Synonyms> (1,646)
Orciprenaline Sulfate

>  <Target> (1,646)
Others

>  <Form> (1,646)
sulfate

>  <CAS> (1,646)
5874-97-5

>  <URL> (1,646)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,647)
1647

>  <Formula> (1,647)
C13H19NO8

>  <MolWeight> (1,647)
317.29186

>  <Cat> (1,647)
S4336

>  <Name> (1,647)
Metaraminol Bitartrate

>  <Synonyms> (1,647)
Metaradrine Bitartrate

>  <Target> (1,647)
Others

>  <Form> (1,647)
bitartrate

>  <CAS> (1,647)
33402-03-8

>  <URL> (1,647)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,648)
1648

>  <Formula> (1,648)
C10H13NO4S2

>  <MolWeight> (1,648)
275.34452

>  <Cat> (1,648)
S4339

>  <Name> (1,648)
Meticrane

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Chloride Channel,Sodium Channel

>  <Form> (1,648)
Free Base

>  <CAS> (1,648)
1084-65-7

>  <URL> (1,648)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,649)
1649

>  <Formula> (1,649)
C22H38O5

>  <MolWeight> (1,649)
382.53412

>  <Cat> (1,649)
S4415

>  <Name> (1,649)
Misoprostol

>  <Synonyms> (1,649)
SC-29333

>  <Target> (1,649)
PGES,Prostaglandin Receptor

>  <CAS> (1,649)
59122-46-2

>  <URL> (1,649)
http://selleckchem.com/products/misoprostol.html

$$$$
untitled.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,650)
1650

>  <Formula> (1,650)
C26H41NO10

>  <MolWeight> (1,650)
527.60444

>  <Cat> (1,650)
S4402

>  <Name> (1,650)
Oxeladin Citrate

>  <Synonyms> (1,650)
OL

>  <Target> (1,650)
Others

>  <Form> (1,650)
citrate

>  <CAS> (1,650)
52432-72-1

>  <URL> (1,650)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,651)
1651

>  <Formula> (1,651)
C13H14N4O4

>  <MolWeight> (1,651)
290.27466

>  <Cat> (1,651)
S4404

>  <Name> (1,651)
Pasiniazid

>  <Synonyms> (1,651)
Paraniazide,Pasiniazide

>  <Target> (1,651)
Bacterial

>  <Form> (1,651)
Isonicotinic

>  <CAS> (1,651)
2066-89-9

>  <URL> (1,651)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,652)
1652

>  <Formula> (1,652)
C13H18N4O3

>  <MolWeight> (1,652)
278.30702

>  <Cat> (1,652)
S4345

>  <Name> (1,652)
Pentoxifylline

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
PDE

>  <Form> (1,652)
Free Base

>  <CAS> (1,652)
6493-05-6

>  <URL> (1,652)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
csChFnd80/04022413422D

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    4.2073    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3097    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,653)
1653

>  <Formula> (1,653)
C16H14N2O6S

>  <MolWeight> (1,653)
362.35716

>  <Cat> (1,653)
S4365

>  <Name> (1,653)
Phthalylsulfacetamide

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
Others

>  <Form> (1,653)
Free Base

>  <CAS> (1,653)
131-69-1

>  <URL> (1,653)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
1654

>  <Formula> (1,654)
C28H29F2N3O

>  <MolWeight> (1,654)
461.5461664

>  <Cat> (1,654)
S4358

>  <Name> (1,654)
Pimozide

>  <Synonyms> (1,654)
Orap, R6238

>  <Target> (1,654)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,654)
Free Base

>  <CAS> (1,654)
2062-78-4

>  <URL> (1,654)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
1655

>  <Formula> (1,655)
C23H32ClNO2

>  <MolWeight> (1,655)
389.95868

>  <Cat> (1,655)
S4381

>  <Name> (1,655)
Proadifen HCl

>  <Synonyms> (1,655)
SKF 525-A HCl

>  <Target> (1,655)
CYP450

>  <Form> (1,655)
hydrochloride

>  <CAS> (1,655)
62-68-0

>  <URL> (1,655)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2677    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    4.0477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
1656

>  <Formula> (1,656)
C19H30ClNO

>  <MolWeight> (1,656)
323.9006

>  <Cat> (1,656)
S4349

>  <Name> (1,656)
Procyclidine HCl

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
NMDAR

>  <Form> (1,656)
hydrochloride

>  <CAS> (1,656)
1508-76-5

>  <URL> (1,656)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
ractopamine hydrochloride.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    0.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
1657

>  <Formula> (1,657)
C18H24ClNO3

>  <MolWeight> (1,657)
337.84106

>  <Cat> (1,657)
S4351

>  <Name> (1,657)
Ractopamine HCl

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
Others

>  <Form> (1,657)
hydrochloride

>  <CAS> (1,657)
90274-24-1

>  <URL> (1,657)
http://www.selleckchem.com/products/ractopamine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
1658

>  <Formula> (1,658)
C13H15ClN2

>  <MolWeight> (1,658)
234.7246

>  <Cat> (1,658)
S4357

>  <Name> (1,658)
Tacrine HCl

>  <Synonyms> (1,658)
N/A

>  <Target> (1,658)
AChR

>  <Form> (1,658)
hydrochlorid

>  <CAS> (1,658)
1684-40-8

>  <URL> (1,658)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
1659

>  <Formula> (1,659)
C32H41NO2

>  <MolWeight> (1,659)
471.67344

>  <Cat> (1,659)
S4353

>  <Name> (1,659)
Terfenadine

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,659)
Free Base

>  <CAS> (1,659)
50679-08-8

>  <URL> (1,659)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.7911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.7133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
1660

>  <Formula> (1,660)
C21H27ClN2S2

>  <MolWeight> (1,660)
407.03548

>  <Cat> (1,660)
S5563

>  <Name> (1,660)
Thioridazine hydrochloride

>  <Synonyms> (1,660)
Aldazine, Mellaril

>  <Target> (1,660)
5-HT Receptor

>  <Form> (1,660)
hydrochloride

>  <CAS> (1,660)
130-61-0

>  <URL> (1,660)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
1661

>  <Formula> (1,661)
C15H18NNaO5

>  <MolWeight> (1,661)
315.29689

>  <Cat> (1,661)
S4360

>  <Name> (1,661)
Tolmetin Sodium

>  <Synonyms> (1,661)
MCN2559

>  <Target> (1,661)
COX

>  <Form> (1,661)
sodium

>  <CAS> (1,661)
64490-92-2

>  <URL> (1,661)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6117   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0267   10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Cat> (1,662)
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>  <Name> (1,662)
Ebastine

>  <Synonyms> (1,662)
LAS-W 090,RP64305

>  <Target> (1,662)
Histamine Receptor

>  <Form> (1,662)
free base

>  <CAS> (1,662)
90729-43-4

>  <URL> (1,662)
http://selleckchem.com/products/ebastine.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,663)
1663

>  <Formula> (1,663)
C34H44N4O4

>  <MolWeight> (1,663)
572.73756

>  <Cat> (1,663)
S7128

>  <Name> (1,663)
Tazemetostat (EPZ-6438)

>  <Synonyms> (1,663)
E7438

>  <Target> (1,663)
EZH1/2,Histone Methyltransferase

>  <Form> (1,663)
free base

>  <CAS> (1,663)
1403254-99-8

>  <URL> (1,663)
http://selleckchem.com/products/epz-6438.html

$$$$
trimipramine maleate.cdx
csChFnd80/04022413422D

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1664

>  <Formula> (1,664)
C24H30N2O4

>  <MolWeight> (1,664)
410.506

>  <Cat> (1,664)
S4416

>  <Name> (1,664)
Trimipramine Maleate

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Others

>  <Form> (1,664)
maleate

>  <CAS> (1,664)
521-78-8

>  <URL> (1,664)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
Sorafenib.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,665)
1665

>  <Formula> (1,665)
C21H16ClF3N4O3

>  <MolWeight> (1,665)
464.8249496

>  <Cat> (1,665)
S7397

>  <Name> (1,665)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,665)
NSC-724772,BAY 43-9006

>  <Target> (1,665)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
284461-73-0

>  <URL> (1,665)
http://selleckchem.com/products/sorafenib.html

$$$$
KPT-330.cdx
csChFnd80/04022413422D

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Selinexor (KPT-330)

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ATG-010

>  <Target> (1,666)
CRM1

>  <Form> (1,666)
free base

>  <CAS> (1,666)
1393477-72-9

>  <URL> (1,666)
http://selleckchem.com/products/kpt-330.html

$$$$
guanethidine sulfate.cdx
csChFnd80/04022413422D

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>  <Formula> (1,667)
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>  <MolWeight> (1,667)
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>  <Name> (1,667)
Guanethidine Sulfate

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
Others

>  <Form> (1,667)
Sulfate

>  <CAS> (1,667)
60-02-6

>  <URL> (1,667)
http://selleckchem.com/products/guanethidine-sulfate.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04022413422D

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1668

>  <Formula> (1,668)
C9H16ClNO2

>  <MolWeight> (1,668)
205.68184

>  <Cat> (1,668)
S4376

>  <Name> (1,668)
Aceclidine HCl

>  <Synonyms> (1,668)
N/A

>  <Target> (1,668)
Others

>  <Form> (1,668)
hydrochloride

>  <CAS> (1,668)
6109-70-2

>  <URL> (1,668)
http://www.selleckchem.com/products/aceclidine-hcl.html

$$$$
LEE011-2.cdx
csChFnd80/04022413422D

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1669

>  <Formula> (1,669)
C23H30N8O

>  <MolWeight> (1,669)
434.5373

>  <Cat> (1,669)
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>  <Name> (1,669)
Ribociclib (LEE011)

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
CDK

>  <Form> (1,669)
free base

>  <CAS> (1,669)
1211441-98-3

>  <URL> (1,669)
http://selleckchem.com/products/lee011.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04022413422D

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>  <Formula> (1,670)
C7H9N5S

>  <MolWeight> (1,670)
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>  <Cat> (1,670)
S7470

>  <Name> (1,670)
Triapine

>  <Synonyms> (1,670)
3-AP

>  <Target> (1,670)
DNA/RNA Synthesis,RNR

>  <Form> (1,670)
free base

>  <CAS> (1,670)
200933-27-3

>  <URL> (1,670)
http://selleckchem.com/products/triapine.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,671)
1671

>  <Formula> (1,671)
C28H33N7O2

>  <MolWeight> (1,671)
499.60732

>  <Cat> (1,671)
S7297

>  <Name> (1,671)
Osimertinib (AZD9291)

>  <Synonyms> (1,671)
Mereletinib

>  <Target> (1,671)
EGFR

>  <Form> (1,671)
free base

>  <CAS> (1,671)
1421373-65-0

>  <URL> (1,671)
http://selleckchem.com/products/azd9291.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,672)
1672

>  <Formula> (1,672)
C43H69NO12

>  <MolWeight> (1,672)
792.00746

>  <Cat> (1,672)
S7411

>  <Name> (1,672)
Ascomycin (FK520)

>  <Synonyms> (1,672)
FR 900520, Immunomycin

>  <Target> (1,672)
Anti-infection

>  <Form> (1,672)
free base

>  <CAS> (1,672)
104987-12-4

>  <URL> (1,672)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/04022413422D

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    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,673)
1673

>  <Formula> (1,673)
C22H31Cl2N7O5

>  <MolWeight> (1,673)
544.43144

>  <Cat> (1,673)
S7417

>  <Name> (1,673)
Puromycin (CL13900) 2HCl

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,673)
Dihydrochloride

>  <CAS> (1,673)
58-58-2

>  <URL> (1,673)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/04022413422D

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    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
1674

>  <Formula> (1,674)
C10H19N2O5P

>  <MolWeight> (1,674)
278.242021

>  <Cat> (1,674)
S7548

>  <Name> (1,674)
Rilmenidine Phosphate

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Imidazoline Receptor

>  <Form> (1,674)
Phosphate

>  <CAS> (1,674)
85409-38-7

>  <URL> (1,674)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
Micafungin sodium.cdx
csChFnd80/04022413422D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7639   12.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   14.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   15.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   13.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7801   10.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9040    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   13.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6564   17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   18.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5782   18.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8569   17.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6992   19.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0990   19.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,675)
1675

>  <Formula> (1,675)
C56H70N9NaO23S

>  <MolWeight> (1,675)
1292.25627

>  <Cat> (1,675)
S4287

>  <Name> (1,675)
Micafungin (FK 463) Sodium

>  <Synonyms> (1,675)
Mycamine Sodium

>  <Target> (1,675)
Fungal

>  <Form> (1,675)
Sodium Salt

>  <CAS> (1,675)
208538-73-2

>  <URL> (1,675)
http://selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/04022413422D

 70 74  0  0  0  0  0  0  0  0999 V2000
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    6.5037    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0655   10.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   12.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531   13.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282   12.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   11.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   12.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694   15.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0554   11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 17 40  2  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 44 49  1  0  0  0  0
 37 50  2  0  0  0  0
 39 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  6  0  0  0
 49 53  2  0  0  0  0
 44 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 61 63  1  1  0  0  0
 60 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
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 55 70  1  6  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,676)
1676

>  <Formula> (1,676)
C52H79N5O12

>  <MolWeight> (1,676)
966.20996

>  <Cat> (1,676)
S7091

>  <Name> (1,676)
Zotarolimus (ABT-578)

>  <Synonyms> (1,676)
A 179578

>  <Target> (1,676)
FKBP,mTOR

>  <Form> (1,676)
free base

>  <CAS> (1,676)
221877-54-9

>  <URL> (1,676)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
Amifostine .cdx
csChFnd80/04022413422D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
1677

>  <Formula> (1,677)
C5H21N2O6PS

>  <MolWeight> (1,677)
268.268801

>  <Cat> (1,677)
S4298

>  <Name> (1,677)
Amifostine trihydrate

>  <Synonyms> (1,677)
WR2721 trihydrate

>  <Target> (1,677)
Others

>  <Form> (1,677)
trihydrate

>  <CAS> (1,677)
112901-68-5

>  <URL> (1,677)
http://selleckchem.com/products/amifostine.html

$$$$
Biapenem.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1544    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    1.1326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
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 15 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,678)
1678

>  <Formula> (1,678)
C15H18N4O4S

>  <MolWeight> (1,678)
350.39282

>  <Cat> (1,678)
S1370

>  <Name> (1,678)
Biapenem

>  <Synonyms> (1,678)
L-627, LJC10627

>  <Target> (1,678)
Antibiotics,Bacterial

>  <Form> (1,678)
free base

>  <CAS> (1,678)
120410-24-4

>  <URL> (1,678)
http://selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/04022413422D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0743   14.6247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6250    3.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8332    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6704    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8786    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0868    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3362    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1280    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5444    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5665    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7747    7.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9270   17.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1394   18.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477   17.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5559   18.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2388   15.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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Caspofungin (MK-0991) Acetate

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L-743872

>  <Target> (1,679)
Fungal

>  <Form> (1,679)
diacetate

>  <CAS> (1,679)
179463-17-3

>  <URL> (1,679)
http://selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04022413422D

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Paliperidone

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N/A

>  <Target> (1,680)
Dopamine Receptor

>  <Form> (1,680)
free base

>  <CAS> (1,680)
144598-75-4

>  <URL> (1,680)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Teicoplanin.cdx
csChFnd80/04022413422D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (1,681)
1681

>  <Formula> (1,681)
C135H190Cl2N9O37R2

>  <MolWeight> (1,681)
2601.8972

>  <Cat> (1,681)
S1399

>  <Name> (1,681)
Teicoplanin

>  <Synonyms> (1,681)
Teichomycin,Targocid,MDL-507

>  <Target> (1,681)
Antibiotics,Bacterial

>  <Form> (1,681)
free base

>  <CAS> (1,681)
61036-62-2

>  <URL> (1,681)
http://selleckchem.com/products/Teicoplanin.html

$$$$
Lomitapide.cdx
csChFnd80/04022413422D

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   11.4107    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 26 15  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 21  1  0  0  0  0
 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,682)
1682

>  <Formula> (1,682)
C39H37F6N3O2

>  <MolWeight> (1,682)
693.7203992

>  <Cat> (1,682)
S7635

>  <Name> (1,682)
Lomitapide

>  <Synonyms> (1,682)
AEGR-733, BMS-201038

>  <Target> (1,682)
MTP

>  <Form> (1,682)
free base

>  <CAS> (1,682)
182431-12-5

>  <URL> (1,682)
http://selleckchem.com/products/lomitapide.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/04022413422D

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 29  2  0  0  0  0
  5 30  1  6  0  0  0
  2 31  1  6  0  0  0
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 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
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 36 40  1  1  0  0  0
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  4 44  1  6  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 47 51  1  6  0  0  0
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M  END
>  <Mol_ID> (1,683)
1683

>  <Formula> (1,683)
C38H65NO14

>  <MolWeight> (1,683)
759.921

>  <Cat> (1,683)
S7550

>  <Name> (1,683)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,683)
Davercin

>  <Target> (1,683)
Bacterial

>  <Form> (1,683)
free base

>  <CAS> (1,683)
55224-05-0

>  <URL> (1,683)
http://selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
Abscisic acid.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6273    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,684)
1684

>  <Formula> (1,684)
C15H20O4

>  <MolWeight> (1,684)
264.3169

>  <Cat> (1,684)
S7594

>  <Name> (1,684)
Abscisic Acid (Dormin)

>  <Synonyms> (1,684)
Abscisin II

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
21293-29-8

>  <URL> (1,684)
http://selleckchem.com/products/abscisic-acid-dormin.html

$$$$
Heparin sodium.cdx
csChFnd80/04022413422D

 85 87  0  0  0  0  0  0  0  0999 V2000
    2.6214    4.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0218    3.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5691    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,685)
1685

>  <Formula> (1,685)
C33H47N3O39R4S6-8

>  <MolWeight> (1,685)
1302.11298

>  <Cat> (1,685)
S1346

>  <Name> (1,685)
Heparin sodium

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
Autophagy,Factor Xa,Thrombin

>  <Form> (1,685)
Sodium salt

>  <CAS> (1,685)
9041-08-1

>  <URL> (1,685)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
Clopidol.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
1686

>  <Formula> (1,686)
C7H7Cl2NO

>  <MolWeight> (1,686)
192.04258

>  <Cat> (1,686)
S4142

>  <Name> (1,686)
Clopidol

>  <Synonyms> (1,686)
WR 61112

>  <Target> (1,686)
Anti-infection

>  <Form> (1,686)
free base

>  <CAS> (1,686)
2971-90-6

>  <URL> (1,686)
http://selleckchem.com/products/clopidol.html

$$$$
Obeticholic acid.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,687)
1687

>  <Formula> (1,687)
C26H44O4

>  <MolWeight> (1,687)
420.62516

>  <Cat> (1,687)
S7660

>  <Name> (1,687)
Obeticholic Acid

>  <Synonyms> (1,687)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,687)
Autophagy,FXR

>  <Form> (1,687)
free base

>  <CAS> (1,687)
459789-99-2

>  <URL> (1,687)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,688)
1688

>  <Formula> (1,688)
C18H28ClN3O5S

>  <MolWeight> (1,688)
433.95002

>  <Cat> (1,688)
S4430

>  <Name> (1,688)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (1,688)
HCQ

>  <Target> (1,688)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (1,688)
Sulfate

>  <CAS> (1,688)
747-36-4

>  <URL> (1,688)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
3469-LCZ696.cdx
csChFnd80/04022413422D

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A   66
5/2H2O
M  END
>  <Mol_ID> (1,689)
1689

>  <Formula> (1,689)
C48H58N6Na3O8R+3

>  <MolWeight> (1,689)
915.97883

>  <Cat> (1,689)
S7678

>  <Name> (1,689)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,689)
Sacubitril, Valsartan

>  <Target> (1,689)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,689)
Sodium salt hydrate

>  <CAS> (1,689)
936623-90-4

>  <URL> (1,689)
http://selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,690)
1690

>  <Formula> (1,690)
C49H54F2N8O6

>  <MolWeight> (1,690)
888.9998664

>  <Cat> (1,690)
S7579

>  <Name> (1,690)
Ledipasvir (GS5885)

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
COVID-19,HCV Protease

>  <Form> (1,690)
free base

>  <CAS> (1,690)
1256388-51-8

>  <URL> (1,690)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/04022413422D

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,691)
1691

>  <Formula> (1,691)
C40H41F6N3O5S

>  <MolWeight> (1,691)
789.8260592

>  <Cat> (1,691)
S7633

>  <Name> (1,691)
Lomitapide Mesylate

>  <Synonyms> (1,691)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (1,691)
MTP

>  <Form> (1,691)
Mesylate

>  <CAS> (1,691)
202914-84-9

>  <URL> (1,691)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/04022413422D

 46 47  0  0  0  0  0  0  0  0999 V2000
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 15 36  1  6  0  0  0
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M  END
>  <Mol_ID> (1,692)
1692

>  <Formula> (1,692)
C22H45N5O16S

>  <MolWeight> (1,692)
667.6816

>  <Cat> (1,692)
S4271

>  <Name> (1,692)
Isepamicin Sulphate

>  <Synonyms> (1,692)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,692)
Antibiotics,Bacterial

>  <Form> (1,692)
free base

>  <CAS> (1,692)
67814-76-0

>  <URL> (1,692)
http://selleckchem.com/products/isepamicin-sulphate.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
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 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
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M  END
>  <Mol_ID> (1,693)
1693

>  <Formula> (1,693)
C22H22O8

>  <MolWeight> (1,693)
414.40528

>  <Cat> (1,693)
S7668

>  <Name> (1,693)
Picropodophyllin (PPP)

>  <Synonyms> (1,693)
AXL1717

>  <Target> (1,693)
Apoptosis related,IGF-1R

>  <Form> (1,693)
free base

>  <CAS> (1,693)
477-47-4

>  <URL> (1,693)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
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IDO/TDO

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Free Base

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110117-83-4

>  <URL> (1,695)
http://selleckchem.com/products/indoximod-nlg-8189.html

$$$$
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csChFnd80/04022413422D

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>  <Synonyms> (1,696)
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Microtubule Associated

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148408-66-6

>  <URL> (1,696)
http://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
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csChFnd80/04022413422D

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   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   34
5/2H2O
M  END
>  <Mol_ID> (1,697)
1697

>  <Formula> (1,697)
C20H19N5Na2O6R

>  <MolWeight> (1,697)
471.3743

>  <Cat> (1,697)
S7785

>  <Name> (1,697)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,697)
LY-231514 Disodium Hydrate

>  <Target> (1,697)
Apoptosis related,Autophagy,DHFR

>  <Form> (1,697)
Disodium Hydrate

>  <CAS> (1,697)
357166-30-4

>  <URL> (1,697)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,698)
1698

>  <Formula> (1,698)
C22H28ClN7O3S

>  <MolWeight> (1,698)
506.02082

>  <Cat> (1,698)
S7782

>  <Name> (1,698)
Dasatinib Monohydrate

>  <Synonyms> (1,698)
BMS-354825 Monohydrate

>  <Target> (1,698)
Bcr-Abl,c-Kit,Src

>  <Form> (1,698)
Monohydrate

>  <CAS> (1,698)
863127-77-9

>  <URL> (1,698)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,699)
1699

>  <Formula> (1,699)
C22H27FN4O2

>  <MolWeight> (1,699)
398.4737832

>  <Cat> (1,699)
S7781

>  <Name> (1,699)
Sunitinib (SU11248)

>  <Synonyms> (1,699)
SU11248

>  <Target> (1,699)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (1,699)
free base

>  <CAS> (1,699)
557795-19-4

>  <URL> (1,699)
http://selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,700)
1700

>  <Formula> (1,700)
C22H23N3O4

>  <MolWeight> (1,700)
393.43572

>  <Cat> (1,700)
S7786

>  <Name> (1,700)
Erlotinib (OSI-774)

>  <Synonyms> (1,700)
CP358774, NSC 718781, Tarceva

>  <Target> (1,700)
Autophagy,EGFR

>  <Form> (1,700)
free base

>  <CAS> (1,700)
183321-74-6

>  <URL> (1,700)
http://selleckchem.com/products/erlotinib.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,701)
1701

>  <Formula> (1,701)
C24H30ClN7O2

>  <MolWeight> (1,701)
483.9937

>  <Cat> (1,701)
S1116

>  <Name> (1,701)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
CDK

>  <Form> (1,701)
Hydrochloride

>  <CAS> (1,701)
827022-32-2

>  <URL> (1,701)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,702)
1702

>  <Formula> (1,702)
C26H35N7O6S

>  <MolWeight> (1,702)
573.6644

>  <Cat> (1,702)
S1579

>  <Name> (1,702)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
CDK

>  <Form> (1,702)
Isethionate

>  <CAS> (1,702)
827022-33-3

>  <URL> (1,702)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,703)
1703

>  <Formula> (1,703)
C21H22Cl2FN5O

>  <MolWeight> (1,703)
450.3366832

>  <Cat> (1,703)
S7505

>  <Name> (1,703)
(S)-crizotinib

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
MTH1,NUDIX

>  <Form> (1,703)
free base

>  <CAS> (1,703)
1374356-45-2

>  <URL> (1,703)
http://selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,704)
1704

>  <Formula> (1,704)
C18H20O5

>  <MolWeight> (1,704)
316.3484

>  <Cat> (1,704)
S7783

>  <Name> (1,704)
Combretastatin A4

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
Microtubule Associated

>  <Form> (1,704)
free base

>  <CAS> (1,704)
117048-59-6

>  <URL> (1,704)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,705)
1705

>  <Formula> (1,705)
C32H33ClFN5O11

>  <MolWeight> (1,705)
718.0827232

>  <Cat> (1,705)
S7810

>  <Name> (1,705)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Autophagy,EGFR,HER2

>  <Form> (1,705)
Dimaleate

>  <CAS> (1,705)
850140-73-7

>  <URL> (1,705)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,706)
1706

>  <Formula> (1,706)
C15H29N3O5

>  <MolWeight> (1,706)
331.40786

>  <Cat> (1,706)
S7156

>  <Name> (1,706)
Marimastat (BB-2516)

>  <Synonyms> (1,706)
TA2516

>  <Target> (1,706)
MMP

>  <Form> (1,706)
free base

>  <CAS> (1,706)
154039-60-8

>  <URL> (1,706)
http://selleckchem.com/products/marimastat.html

$$$$
cyclo(RGDfK).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,707)
1707

>  <Formula> (1,707)
C29H42F3N9O9

>  <MolWeight> (1,707)
717.6938896

>  <Cat> (1,707)
S7834

>  <Name> (1,707)
Cyclo (-RGDfK)

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
Integrin

>  <Form> (1,707)
free base

>  <CAS> (1,707)
500577-51-5

>  <URL> (1,707)
http://selleckchem.com/products/cyclo-rgdfk.html

$$$$
s4030.cdx
csChFnd80/04022413422D

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,708)
1708

>  <Formula> (1,708)
C27H64N7O11R4S

>  <MolWeight> (1,708)
694.90236

>  <Cat> (1,708)
S4030

>  <Name> (1,708)
Gentamicin Sulfate

>  <Synonyms> (1,708)
NSC-82261, SCH9724

>  <Target> (1,708)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (1,708)
Sulfate

>  <CAS> (1,708)
1405-41-0

>  <URL> (1,708)
http://selleckchem.com/products/gentamicin-sulfate.html

$$$$
PLX3397.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,709)
1709

>  <Formula> (1,709)
C20H15ClF3N5

>  <MolWeight> (1,709)
417.8148096

>  <Cat> (1,709)
S7818

>  <Name> (1,709)
Pexidartinib (PLX3397)

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (1,709)
free base

>  <CAS> (1,709)
1029044-16-3

>  <URL> (1,709)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,710)
1710

>  <Formula> (1,710)
C21H21F3IN3O2

>  <MolWeight> (1,710)
531.3100196

>  <Cat> (1,710)
S8041

>  <Name> (1,710)
Cobimetinib (GDC-0973)

>  <Synonyms> (1,710)
RG7420,XL518

>  <Target> (1,710)
Apoptosis related,MEK

>  <Form> (1,710)
free base

>  <CAS> (1,710)
934660-93-2

>  <URL> (1,710)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,711)
1711

>  <Formula> (1,711)
C21H29N6O5P

>  <MolWeight> (1,711)
476.465921

>  <Cat> (1,711)
S7856

>  <Name> (1,711)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
Reverse Transcriptase

>  <Form> (1,711)
free base

>  <CAS> (1,711)
379270-37-8

>  <URL> (1,711)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,712)
1712

>  <Formula> (1,712)
C29H41F3N8O9

>  <MolWeight> (1,712)
702.6792496

>  <Cat> (1,712)
S7077

>  <Name> (1,712)
Cilengitide?trifluoroacetate

>  <Synonyms> (1,712)
EMD 121974, NSC 707544

>  <Target> (1,712)
Integrin

>  <Form> (1,712)
Trifluoroacetat

>  <CAS> (1,712)
199807-35-7

>  <URL> (1,712)
http://selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,713)
1713

>  <Formula> (1,713)
C5H4FN3O2

>  <MolWeight> (1,713)
157.1025632

>  <Cat> (1,713)
S7975

>  <Name> (1,713)
Favipiravir (T-705)

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
COVID-19,DNA/RNA Synthesis,Influenza Virus

>  <Form> (1,713)
free base

>  <CAS> (1,713)
259793-96-9

>  <URL> (1,713)
http://selleckchem.com/products/favipiravir-t-705.html

$$$$
ASP015K.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,714)
1714

>  <Formula> (1,714)
C18H22N4O2

>  <MolWeight> (1,714)
326.39288

>  <Cat> (1,714)
S7650

>  <Name> (1,714)
Peficitinib (ASP015K)

>  <Synonyms> (1,714)
JNJ-54781532

>  <Target> (1,714)
JAK

>  <Form> (1,714)
free base

>  <CAS> (1,714)
944118-01-8

>  <URL> (1,714)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,715)
1715

>  <Formula> (1,715)
C31H34F2N6O2

>  <MolWeight> (1,715)
560.6374664

>  <Cat> (1,715)
S7998

>  <Name> (1,715)
Entrectinib (RXDX-101)

>  <Synonyms> (1,715)
NMS-E628

>  <Target> (1,715)
ALK,Autophagy,ROS1,Trk receptor

>  <Form> (1,715)
free base

>  <CAS> (1,715)
1108743-60-7

>  <URL> (1,715)
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$$$$
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Vorapaxar (SCH 530348).cdx
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PAR

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free base

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618385-01-6

>  <URL> (1,717)
http://selleckchem.com/products/vorapaxar.html

$$$$
CB-5083.cdx
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1542705-92-9

>  <URL> (1,718)
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Fumagillin.cdx
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  5  8  1  0  0  0  0
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  7 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (1,719)
1719

>  <Formula> (1,719)
C26H34O7

>  <MolWeight> (1,719)
458.54396

>  <Cat> (1,719)
S7784

>  <Name> (1,719)
Fumagillin

>  <Synonyms> (1,719)
Amebacilin,NSC9168

>  <Target> (1,719)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,719)
free base

>  <CAS> (1,719)
23110-15-8

>  <URL> (1,719)
http://selleckchem.com/products/fumagillin.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    9.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5584   11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   10.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1890    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0575   13.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 16 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 17  1  0  0  0  0
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 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,720)
1720

>  <Formula> (1,720)
C20H19FN8O2

>  <MolWeight> (1,720)
422.4156632

>  <Cat> (1,720)
S8135

>  <Name> (1,720)
Riociguat (BAY 63-2521)

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
Guanylate Cyclase

>  <Form> (1,720)
free base

>  <CAS> (1,720)
625115-55-1

>  <URL> (1,720)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
Resiquimod.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
1721

>  <Formula> (1,721)
C17H22N4O2

>  <MolWeight> (1,721)
314.38218

>  <Cat> (1,721)
S8133

>  <Name> (1,721)
Resiquimod (R-848)

>  <Synonyms> (1,721)
S28463

>  <Target> (1,721)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (1,721)
free base

>  <CAS> (1,721)
144875-48-9

>  <URL> (1,721)
http://selleckchem.com/products/resiquimod.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 21 22  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 30  1  0  0  0  0
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 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,722)
1722

>  <Formula> (1,722)
C27H21F3N8O

>  <MolWeight> (1,722)
530.5038496

>  <Cat> (1,722)
S8134

>  <Name> (1,722)
Radotinib

>  <Synonyms> (1,722)
IY-5511

>  <Target> (1,722)
Bcr-Abl

>  <Form> (1,722)
free base

>  <CAS> (1,722)
926037-48-1

>  <URL> (1,722)
http://selleckchem.com/products/radotinib.html

$$$$

csChFnd80/04022413422D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    8.8500   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,723)
1723

>  <Formula> (1,723)
C38H42Cl2F4N6O9

>  <MolWeight> (1,723)
873.6744928

>  <Cat> (1,723)
S2152

>  <Name> (1,723)
Sitafloxacin Hydrate

>  <Synonyms> (1,723)
DU-6859a

>  <Target> (1,723)
Antibiotics

>  <Form> (1,723)
1.5 hydrate

>  <CAS> (1,723)
163253-35-8

>  <URL> (1,723)
http://selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,724)
1724

>  <Formula> (1,724)
C54H74F2N6O10

>  <MolWeight> (1,724)
1005.1963664

>  <Cat> (1,724)
S8183

>  <Name> (1,724)
Pimavanserin tartrate

>  <Synonyms> (1,724)
ACP-103

>  <Target> (1,724)
5-HT Receptor

>  <Form> (1,724)
tartrate

>  <CAS> (1,724)
706782-28-7

>  <URL> (1,724)
http://selleckchem.com/products/pimavanserin.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,725)
1725

>  <Formula> (1,725)
C19H27N5O6S

>  <MolWeight> (1,725)
453.51258

>  <Cat> (1,725)
S8195

>  <Name> (1,725)
Oclacitinib?maleate

>  <Synonyms> (1,725)
PF-03394197

>  <Target> (1,725)
JAK

>  <Form> (1,725)
maleate

>  <CAS> (1,725)
1640292-55-2

>  <URL> (1,725)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
Acalabrutinib.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,726)
1726

>  <Formula> (1,726)
C26H23N7O2

>  <MolWeight> (1,726)
465.50652

>  <Cat> (1,726)
S8116

>  <Name> (1,726)
Acalabrutinib (ACP-196)

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
BTK

>  <Form> (1,726)
free base

>  <CAS> (1,726)
1420477-60-6

>  <URL> (1,726)
http://selleckchem.com/products/acalabrutinib.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/04022413422D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,727)
1727

>  <Formula> (1,727)
C23H36N2O4

>  <MolWeight> (1,727)
404.54294

>  <Cat> (1,727)
S7852

>  <Name> (1,727)
Eliglustat

>  <Synonyms> (1,727)
GENZ-112638

>  <Target> (1,727)
Glucosylceramide Synthase

>  <Form> (1,727)
Tartrate

>  <CAS> (1,727)
491833-29-5

>  <URL> (1,727)
http://selleckchem.com/products/eliglustat.html

$$$$
ETC-1002.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,728)
1728

>  <Formula> (1,728)
C19H36O5

>  <MolWeight> (1,728)
344.48614

>  <Cat> (1,728)
S7953

>  <Name> (1,728)
ETC-1002

>  <Synonyms> (1,728)
Bempedoic acid, ESP-55016

>  <Target> (1,728)
AMPK,ATP-citrate lyase,LDL

>  <Form> (1,728)
free base

>  <CAS> (1,728)
738606-46-7

>  <URL> (1,728)
http://selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,729)
1729

>  <Formula> (1,729)
C19H17F6N7O

>  <MolWeight> (1,729)
473.3749992

>  <Cat> (1,729)
S8205

>  <Name> (1,729)
Enasidenib (AG-221)

>  <Synonyms> (1,729)
N/A

>  <Target> (1,729)
Dehydrogenase

>  <Form> (1,729)
free base

>  <CAS> (1,729)
1446502-11-9

>  <URL> (1,729)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,730)
1730

>  <Formula> (1,730)
C42H88N14O36S3

>  <MolWeight> (1,730)
1461.41532

>  <Cat> (1,730)
S4523

>  <Name> (1,730)
Dihydrostreptomycin sulfate

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (1,730)
Sulfate

>  <CAS> (1,730)
5490-27-7

>  <URL> (1,730)
http://selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
DEET.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,731)
1731

>  <Formula> (1,731)
C12H17NO

>  <MolWeight> (1,731)
191.26948

>  <Cat> (1,731)
S4521

>  <Name> (1,731)
DEET

>  <Synonyms> (1,731)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,731)
Anti-infection

>  <Form> (1,731)
free base

>  <CAS> (1,731)
134-62-3

>  <URL> (1,731)
http://selleckchem.com/products/deet.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/04022413422D

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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,732)
1732

>  <Formula> (1,732)
C20H22N2O7S

>  <MolWeight> (1,732)
434.46288

>  <Cat> (1,732)
S8136

>  <Name> (1,732)
Sivelestat (ONO-5046)

>  <Synonyms> (1,732)
ONO5046, LY544349, EI546

>  <Target> (1,732)
Serine Protease

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
127373-66-4

>  <URL> (1,732)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/04022413422D

 13 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.4549    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9375    0.5278    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7200    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3573    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
1733

>  <Formula> (1,733)
C3H6Na2O6S2

>  <MolWeight> (1,733)
248.18568

>  <Cat> (1,733)
S4567

>  <Name> (1,733)
Eprodisate disodium

>  <Synonyms> (1,733)
NC-503

>  <Target> (1,733)
Others

>  <Form> (1,733)
sodium

>  <CAS> (1,733)
36589-58-9

>  <URL> (1,733)
http://selleckchem.com/products/eprodisate-disodium.html

$$$$
S4520 2-Aminoheptane.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
1734

>  <Formula> (1,734)
C7H17N

>  <MolWeight> (1,734)
115.21658

>  <Cat> (1,734)
S4520

>  <Name> (1,734)
2-Aminoheptane

>  <Synonyms> (1,734)
Tuaminoheptanez, Tuamine, Heptamine, 1-Methylhexylamine, 2-Heptylamine

>  <Target> (1,734)
Others

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
123-82-0

>  <URL> (1,734)
http://selleckchem.com/products/2-aminoheptane.html

$$$$
Tyloxapol.cdx
csChFnd80/04022413422D

 65 62  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.0350    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673    0.1050    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123    3.7100    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    2.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 48  1  0  0  0  0
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 53 56  1  0  0  0  0
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 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,735)
1735

>  <Formula> (1,735)
C51H80O6R5

>  <MolWeight> (1,735)
789.1773

>  <Cat> (1,735)
S4578

>  <Name> (1,735)
Tyloxapol

>  <Synonyms> (1,735)
Triton WR1339

>  <Target> (1,735)
Others

>  <Form> (1,735)
free base

>  <CAS> (1,735)
25301-02-4

>  <URL> (1,735)
http://selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,736)
1736

>  <Formula> (1,736)
C2HBrClF3

>  <MolWeight> (1,736)
197.3815496

>  <Cat> (1,736)
S4570

>  <Name> (1,736)
Halothane

>  <Synonyms> (1,736)
Narcotane

>  <Target> (1,736)
Others

>  <Form> (1,736)
free base

>  <CAS> (1,736)
151-67-7

>  <URL> (1,736)
http://selleckchem.com/products/halothane.html

$$$$
Triacetin.cdx
csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,737)
1737

>  <Formula> (1,737)
C9H14O6

>  <MolWeight> (1,737)
218.20386

>  <Cat> (1,737)
S4581

>  <Name> (1,737)
Triacetin

>  <Synonyms> (1,737)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,737)
Fungal

>  <Form> (1,737)
free base

>  <CAS> (1,737)
102-76-1

>  <URL> (1,737)
http://selleckchem.com/products/triacetin.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,738)
1738

>  <Formula> (1,738)
C7H8O

>  <MolWeight> (1,738)
108.13782

>  <Cat> (1,738)
S4600

>  <Name> (1,738)
Benzyl alcohol

>  <Synonyms> (1,738)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,738)
Others

>  <Form> (1,738)
free base

>  <CAS> (1,738)
100-51-6

>  <URL> (1,738)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
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  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
1739

>  <Formula> (1,739)
C14H12O2

>  <MolWeight> (1,739)
212.24388

>  <Cat> (1,739)
S4599

>  <Name> (1,739)
Benzyl benzoate

>  <Synonyms> (1,739)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,739)
Parasite

>  <Form> (1,739)
free base

>  <CAS> (1,739)
120-51-4

>  <URL> (1,739)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
1740

>  <Formula> (1,740)
C7H9ClN2O

>  <MolWeight> (1,740)
172.61216

>  <Cat> (1,740)
S4575

>  <Name> (1,740)
Pralidoxime chloride

>  <Synonyms> (1,740)
2-PAM (chloride)

>  <Target> (1,740)
AChR

>  <Form> (1,740)
chloride

>  <CAS> (1,740)
51-15-0

>  <URL> (1,740)
http://selleckchem.com/products/pralidoxime-chloride.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/04022413422D

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    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,741)
1741

>  <Formula> (1,741)
C38H84N10O34S5

>  <MolWeight> (1,741)
1385.44516

>  <Cat> (1,741)
S4540

>  <Name> (1,741)
Sisomicin sulfate

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Antibiotics

>  <Form> (1,741)
Sulfate

>  <CAS> (1,741)
53179-09-2

>  <URL> (1,741)
http://selleckchem.com/products/sisomicin-sulfate.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/04022413422D

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   10.8182   14.4178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1656   14.7986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5242   14.4623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8015   15.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539   15.2804    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9400   13.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572   12.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4589   11.0627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.6481   10.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.2950    9.0825    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.6865   10.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971   11.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    3.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    3.6096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4154    2.6222    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3886    4.0220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0296    4.3583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7459    8.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0352    6.5736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7912    5.9314    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0818    4.5618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4618    3.1311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9005    3.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6096    5.2401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0750    2.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    1.6248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0249    2.7981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6914    2.3715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3267    2.6839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0903    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    1.9371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7741    2.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184   14.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308   16.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295   17.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537    5.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7958    4.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7912    7.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9038    5.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6262    3.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539    3.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    7.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   12.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   15.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   16.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   13.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955   12.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2868    9.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954   12.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2375   12.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    3.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    2.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    8.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4888   13.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   10.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    5.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028   18.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906   19.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   20.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383   21.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984   22.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461   22.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5507   23.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373   24.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7888   12.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4864   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888    9.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4864    8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888    7.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365    7.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    7.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278    6.1799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.0189    6.1081    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.0417   13.0207    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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A   96
n
M  END
>  <Mol_ID> (1,742)
1742

>  <Formula> (1,742)
C50H82Na2O41RS2

>  <MolWeight> (1,742)
1449.27102

>  <Cat> (1,742)
S4592

>  <Name> (1,742)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (1,742)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (1,742)
Anti-infection,Hydrotropic Agents

>  <Form> (1,742)
Free Base

>  <CAS> (1,742)
182410-00-0

>  <URL> (1,742)
http://selleckchem.com/products/sbe-b-cd.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04022413422D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,743)
1743

>  <Formula> (1,743)
C6H15ClF2N2O3

>  <MolWeight> (1,743)
236.6447064

>  <Cat> (1,743)
S4582

>  <Name> (1,743)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (1,743)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (1,743)
Decarboxylase

>  <Form> (1,743)
hydrochloride hydrate

>  <CAS> (1,743)
96020-91-6

>  <URL> (1,743)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,744)
1744

>  <Formula> (1,744)
C19H19N7O6

>  <MolWeight> (1,744)
441.39746

>  <Cat> (1,744)
S4605

>  <Name> (1,744)
Folic acid

>  <Synonyms> (1,744)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,744)
Vitamin

>  <Form> (1,744)
free base

>  <CAS> (1,744)
59-30-3

>  <URL> (1,744)
http://selleckchem.com/products/folic-acid.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 17 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
1745

>  <Formula> (1,745)
C26H26N6O2S

>  <MolWeight> (1,745)
486.58864

>  <Cat> (1,745)
S8294

>  <Name> (1,745)
Olmutinib (BI 1482694)

>  <Synonyms> (1,745)
HM61713

>  <Target> (1,745)
BTK,EGFR

>  <Form> (1,745)
free base

>  <CAS> (1,745)
1353550-13-6

>  <URL> (1,745)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/04022413422D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,746)
1746

>  <Formula> (1,746)
C4H6N2

>  <MolWeight> (1,746)
82.10384

>  <Cat> (1,746)
S1717

>  <Name> (1,746)
Fomepizole

>  <Synonyms> (1,746)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,746)
Dehydrogenase

>  <Form> (1,746)
free base

>  <CAS> (1,746)
7554-65-6

>  <URL> (1,746)
http://selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,747)
1747

>  <Formula> (1,747)
C10H17N3O6S

>  <MolWeight> (1,747)
307.32348

>  <Cat> (1,747)
S4606

>  <Name> (1,747)
Glutathione

>  <Synonyms> (1,747)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (1,747)
Glutathione

>  <Form> (1,747)
free base

>  <CAS> (1,747)
70-18-8

>  <URL> (1,747)
http://selleckchem.com/products/glutathione.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,748)
1748

>  <Formula> (1,748)
C22H30N6O4S

>  <MolWeight> (1,748)
474.5764

>  <Cat> (1,748)
S4684

>  <Name> (1,748)
Sildenafil

>  <Synonyms> (1,748)
Revatio, UK-92480, Viagra

>  <Target> (1,748)
PDE

>  <Form> (1,748)
free base

>  <CAS> (1,748)
139755-83-2

>  <URL> (1,748)
http://selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    4.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    3.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2434    4.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    1.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 10 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 18  1  0  0  0  0
 13 15  1  0  0  0  0
  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,749)
1749

>  <Formula> (1,749)
C17H19ClN4O

>  <MolWeight> (1,749)
330.81196

>  <Cat> (1,749)
S4694

>  <Name> (1,749)
Alosetron Hydrochloride

>  <Synonyms> (1,749)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (1,749)
5-HT Receptor

>  <Form> (1,749)
hydrochloride

>  <CAS> (1,749)
122852-69-1

>  <URL> (1,749)
http://selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
    8.4719    6.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    5.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0402    8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2594   10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   10.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   10.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6233   10.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   12.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4756   12.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9183   12.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183   10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   13.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    8.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4876    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0876    3.6361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    2.6461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0847    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
  8 19  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  2 28  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
1750

>  <Formula> (1,750)
C30H32F6N4O

>  <MolWeight> (1,750)
578.5916992

>  <Cat> (1,750)
S4654

>  <Name> (1,750)
Netupitant

>  <Synonyms> (1,750)
CID6451149, CID 6451149, CID-6451149

>  <Target> (1,750)
Neurokinin Receptor

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
290297-26-6

>  <URL> (1,750)
http://selleckchem.com/products/netupitant.html

$$$$
S4695 D panthenol.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
1751

>  <Formula> (1,751)
C9H19NO4

>  <MolWeight> (1,751)
205.25146

>  <Cat> (1,751)
S4695

>  <Name> (1,751)
D panthenol

>  <Synonyms> (1,751)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,751)
Vitamin

>  <Form> (1,751)
free base

>  <CAS> (1,751)
81-13-0

>  <URL> (1,751)
http://selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,752)
1752

>  <Formula> (1,752)
C29H50O2

>  <MolWeight> (1,752)
430.7061

>  <Cat> (1,752)
S4686

>  <Name> (1,752)
Vitamin E

>  <Synonyms> (1,752)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,752)
COX,VEGFR

>  <Form> (1,752)
free base

>  <CAS> (1,752)
59-02-9

>  <URL> (1,752)
http://selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
1753

>  <Formula> (1,753)
C16H19N3O4S

>  <MolWeight> (1,753)
349.40476

>  <Cat> (1,753)
S4671

>  <Name> (1,753)
Cefradine

>  <Synonyms> (1,753)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,753)
Antibiotics

>  <Form> (1,753)
free base

>  <CAS> (1,753)
38821-53-3

>  <URL> (1,753)
http://selleckchem.com/products/cefradine.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
1754

>  <Formula> (1,754)
C18H38N4O15S

>  <MolWeight> (1,754)
582.57712

>  <Cat> (1,754)
S2315

>  <Name> (1,754)
Kanamycin sulfate

>  <Synonyms> (1,754)
Kanamycin monosulfate, Ophtalmokalixan

>  <Target> (1,754)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (1,754)
sulfate

>  <CAS> (1,754)
25389-94-0

>  <URL> (1,754)
http://selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,755)
1755

>  <Formula> (1,755)
C26H28N4O4S

>  <MolWeight> (1,755)
492.58992

>  <Cat> (1,755)
S7625

>  <Name> (1,755)
Niraparib (MK-4827) tosylate

>  <Synonyms> (1,755)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (1,755)
Apoptosis related,PARP

>  <Form> (1,755)
4-?methylbenzen

>  <CAS> (1,755)
1038915-73-9

>  <URL> (1,755)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/04022413422D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    4.3757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2843    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4759    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9035    3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,756)
1756

>  <Formula> (1,756)
C56H100N16O17S

>  <MolWeight> (1,756)
1301.5552

>  <Cat> (1,756)
S1395

>  <Name> (1,756)
Polymyxin B sulphate

>  <Synonyms> (1,756)
Aerosporin, PMB, Poly-RX

>  <Target> (1,756)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,756)
sulfate

>  <CAS> (1,756)
1405-20-5, 4135-11-9 (free base)

>  <URL> (1,756)
http://selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,757)
1757

>  <Formula> (1,757)
C10H12O2

>  <MolWeight> (1,757)
164.20108

>  <Cat> (1,757)
S4706

>  <Name> (1,757)
Eugenol

>  <Synonyms> (1,757)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,757)
Immunology & Inflammation related

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
97-53-0

>  <URL> (1,757)
http://selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,758)
1758

>  <Formula> (1,758)
C14H22N2O2

>  <MolWeight> (1,758)
250.33668

>  <Cat> (1,758)
S4687

>  <Name> (1,758)
Rivastigmine

>  <Synonyms> (1,758)
SDZ-ENA 713, Exelon

>  <Target> (1,758)
AChR

>  <Form> (1,758)
free base

>  <CAS> (1,758)
123441-03-2

>  <URL> (1,758)
http://selleckchem.com/products/rivastigmine.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,759)
1759

>  <Formula> (1,759)
R

>  <Cat> (1,759)
S7377

>  <Name> (1,759)
Aprotinin

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Serine Protease

>  <CAS> (1,759)
9087-70-1

>  <URL> (1,759)
http://selleckchem.com/products/aprotinin.html

$$$$
LY333531.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    9.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4330    5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
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 17  9  1  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,760)
1760

>  <Formula> (1,760)
C28H29ClN4O3

>  <MolWeight> (1,760)
505.00786

>  <Cat> (1,760)
S7663

>  <Name> (1,760)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (1,760)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (1,760)
PKC

>  <Form> (1,760)
hydrochloride

>  <CAS> (1,760)
169939-93-9

>  <URL> (1,760)
http://selleckchem.com/products/ly333531.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1192    1.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8709    2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8868    2.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
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 12 17  1  0  0  0  0
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 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,761)
1761

>  <Formula> (1,761)
C12H22O11

>  <MolWeight> (1,761)
342.29648

>  <Cat> (1,761)
S4704

>  <Name> (1,761)
D-(+)-Cellobiose

>  <Synonyms> (1,761)
Cellobiose, Cellose, Beta-Cellobiose, D-Cellobiose

>  <Target> (1,761)
Others

>  <Form> (1,761)
free base

>  <CAS> (1,761)
528-50-7

>  <URL> (1,761)
http://selleckchem.com/products/d-cellobiose.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/04022413422D

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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
1762

>  <Formula> (1,762)
C5H8NNaO4

>  <MolWeight> (1,762)
169.11109

>  <Cat> (1,762)
S4721

>  <Name> (1,762)
L-Glutamic acid monosodium salt

>  <Synonyms> (1,762)
Monosodium glutamate, MSG

>  <Target> (1,762)
GluR

>  <Form> (1,762)
sodium salt

>  <CAS> (1,762)
142-47-2

>  <URL> (1,762)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
LOXO-101.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,763)
1763

>  <Formula> (1,763)
C21H24F2N6O6S

>  <MolWeight> (1,763)
526.5136664

>  <Cat> (1,763)
S7960

>  <Name> (1,763)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (1,763)
ARRY-470, Larotrectinib

>  <Target> (1,763)
Apoptosis related,Trk receptor

>  <Form> (1,763)
sulfate

>  <CAS> (1,763)
1223405-08-0

>  <URL> (1,763)
http://selleckchem.com/products/loxo-101.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,764)
1764

>  <Formula> (1,764)
C4H9NO2

>  <MolWeight> (1,764)
103.11976

>  <Cat> (1,764)
S4700

>  <Name> (1,764)
4-Aminobutyric acid (GABA)

>  <Synonyms> (1,764)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,764)
GABA Receptor

>  <Form> (1,764)
free base

>  <CAS> (1,764)
56-12-2

>  <URL> (1,764)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/04022413422D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,765)
1765

>  <Formula> (1,765)
C9H19NO7

>  <MolWeight> (1,765)
253.24966

>  <Cat> (1,765)
S4703

>  <Name> (1,765)
Choline bitartrate

>  <Synonyms> (1,765)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (1,765)
AChR

>  <Form> (1,765)
tartrate

>  <CAS> (1,765)
87-67-2

>  <URL> (1,765)
http://selleckchem.com/products/choline-bitartrate.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
1766

>  <Formula> (1,766)
C18H34O2

>  <MolWeight> (1,766)
282.46136

>  <Cat> (1,766)
S4707

>  <Name> (1,766)
Oleic Acid

>  <Synonyms> (1,766)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (1,766)
ATPase

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
112-80-1

>  <URL> (1,766)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
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 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
1767

>  <Formula> (1,767)
C26H40O5

>  <MolWeight> (1,767)
432.5928

>  <Cat> (1,767)
S4709

>  <Name> (1,767)
Latanoprost

>  <Synonyms> (1,767)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,767)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (1,767)
Free Base

>  <CAS> (1,767)
130209-82-4

>  <URL> (1,767)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,768)
1768

>  <Formula> (1,768)
C15H14O6

>  <MolWeight> (1,768)
290.26806

>  <Cat> (1,768)
S3974

>  <Name> (1,768)
(+)-Catechin hydrate

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
COX

>  <Form> (1,768)
hydrate

>  <CAS> (1,768)
225937-10-0

>  <URL> (1,768)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,769)
1769

>  <Formula> (1,769)
C26H24N8O2

>  <MolWeight> (1,769)
480.52116

>  <Cat> (1,769)
S8362

>  <Name> (1,769)
Tucatinib

>  <Synonyms> (1,769)
Irbinitinib, ONT-380, ARRY-380

>  <Target> (1,769)
EGFR,HER2

>  <Form> (1,769)
free base

>  <CAS> (1,769)
937263-43-9

>  <URL> (1,769)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/04022413422D

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    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,770)
1770

>  <Formula> (1,770)
C25H30N6O2

>  <MolWeight> (1,770)
446.5447

>  <Cat> (1,770)
S8401

>  <Name> (1,770)
Erdafitinib (JNJ-42756493)

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Apoptosis related,c-Kit,c-RET,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (1,770)
free base

>  <CAS> (1,770)
1346242-81-6

>  <URL> (1,770)
http://selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,771)
1771

>  <Formula> (1,771)
C16H18Cl2N4O

>  <MolWeight> (1,771)
353.24632

>  <Cat> (1,771)
S7935

>  <Name> (1,771)
Y-39983 HCl

>  <Synonyms> (1,771)
Y-33075 HCl

>  <Target> (1,771)
ROCK

>  <Form> (1,771)
dihydrochloride

>  <CAS> (1,771)
173897-44-4

>  <URL> (1,771)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,772)
1772

>  <Formula> (1,772)
C10H9NaO4

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216.16583

>  <Cat> (1,772)
S4740

>  <Name> (1,772)
Sodium ferulate

>  <Synonyms> (1,772)
Ferulic acid sodium salt

>  <Target> (1,772)
5-HT Receptor

>  <Form> (1,772)
Sodium salt

>  <CAS> (1,772)
24276-84-4

>  <URL> (1,772)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,773)
1773

>  <Formula> (1,773)
C9H10O5

>  <MolWeight> (1,773)
198.1727

>  <Cat> (1,773)
S4741

>  <Name> (1,773)
Danshensu

>  <Synonyms> (1,773)
Salvianic acid A

>  <Target> (1,773)
P450 (e.g. CYP17)

>  <Form> (1,773)
free base

>  <CAS> (1,773)
76822-21-4

>  <URL> (1,773)
http://selleckchem.com/products/danshensu.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/04022413422D

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1774

>  <Formula> (1,774)
C19H15N3O2

>  <MolWeight> (1,774)
317.3413

>  <Cat> (1,774)
S7954

>  <Name> (1,774)
CP21R7 (CP21)

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
GSK-3,Wnt/beta-catenin

>  <Form> (1,774)
free base

>  <CAS> (1,774)
125314-13-8

>  <URL> (1,774)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,775)
1775

>  <Formula> (1,775)
C24H27NO5S

>  <MolWeight> (1,775)
441.53988

>  <Cat> (1,775)
S8432

>  <Name> (1,775)
Troglitazone (CS-045)

>  <Synonyms> (1,775)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (1,775)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (1,775)
free base

>  <CAS> (1,775)
97322-87-7

>  <URL> (1,775)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
TAS-102.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,776)
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>  <Formula> (1,776)
C29H34Cl2F6N8O12

>  <MolWeight> (1,776)
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>  <Cat> (1,776)
S8539

>  <Name> (1,776)
TAS-102

>  <Synonyms> (1,776)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (1,776)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (1,776)
hydrochloride

>  <CAS> (1,776)
733030-01-8

>  <URL> (1,776)
http://selleckchem.com/products/tas-102.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,777)
1777

>  <Formula> (1,777)
C17H20F2N4O3S

>  <MolWeight> (1,777)
398.4275064

>  <Cat> (1,777)
S8565

>  <Name> (1,777)
Omarigliptin (MK-3102)

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
DPP

>  <Form> (1,777)
free base

>  <CAS> (1,777)
1226781-44-7

>  <URL> (1,777)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,778)
1778

>  <Formula> (1,778)
C22H39ClN2O6S

>  <MolWeight> (1,778)
495.07286

>  <Cat> (1,778)
S8594

>  <Name> (1,778)
Tirofiban Hydrochloride

>  <Synonyms> (1,778)
MK-383 Hydrochloride

>  <Target> (1,778)
Integrin

>  <Form> (1,778)
hydrochloride hydrate

>  <CAS> (1,778)
150915-40-5

>  <URL> (1,778)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
GBT440.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,779)
1779

>  <Formula> (1,779)
C19H19N3O3

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>  <Cat> (1,779)
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>  <Name> (1,779)
Voxelotor (GBT440)

>  <Synonyms> (1,779)
GTx011

>  <Target> (1,779)
Others

>  <Form> (1,779)
free base

>  <CAS> (1,779)
1446321-46-5

>  <URL> (1,779)
http://selleckchem.com/products/gbt440.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/04022413422D

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1780

>  <Formula> (1,780)
C22H28O7

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>  <Cat> (1,780)
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>  <Name> (1,780)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
SGLT

>  <Form> (1,780)
hydrate

>  <CAS> (1,780)
1201913-82-7

>  <URL> (1,780)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,781)
1781

>  <Formula> (1,781)
C2HCl2NaO2

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S8615

>  <Name> (1,781)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,781)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (1,781)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (1,781)
sodium salt

>  <CAS> (1,781)
2156-56-1

>  <URL> (1,781)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,782)
1782

>  <Formula> (1,782)
C29H44N8O3

>  <MolWeight> (1,782)
552.71146

>  <Cat> (1,782)
S7754

>  <Name> (1,782)
Gilteritinib (ASP2215)

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
Axl,FLT3

>  <Form> (1,782)
free base

>  <CAS> (1,782)
1254053-43-4

>  <URL> (1,782)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,783)
1783

>  <Formula> (1,783)
C22H19FN4O2

>  <MolWeight> (1,783)
390.4102632

>  <Cat> (1,783)
S8567

>  <Name> (1,783)
Tucidinostat (Chidamide)

>  <Synonyms> (1,783)
HBI-8000, CS-055

>  <Target> (1,783)
HDAC

>  <Form> (1,783)
free base

>  <CAS> (1,783)
1616493-44-7

>  <URL> (1,783)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,784)
1784

>  <Formula> (1,784)
C21H21FO5S

>  <MolWeight> (1,784)
404.4518432

>  <Cat> (1,784)
S8637

>  <Name> (1,784)
Ipragliflozin (ASP1941)

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
SGLT

>  <Form> (1,784)
free base

>  <CAS> (1,784)
761423-87-4

>  <URL> (1,784)
http://selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,785)
1785

>  <Formula> (1,785)
C8H10O

>  <MolWeight> (1,785)
122.1644

>  <Cat> (1,785)
S3703

>  <Name> (1,785)
Phenethyl alcohol

>  <Synonyms> (1,785)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (1,785)
Bacterial

>  <Form> (1,785)
free base

>  <CAS> (1,785)
60-12-8

>  <URL> (1,785)
http://selleckchem.com/products/phenethyl-alcohol.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,786)
1786

>  <Formula> (1,786)
C16H17KN2O5S

>  <MolWeight> (1,786)
388.47988

>  <Cat> (1,786)
S3650

>  <Name> (1,786)
Penicillin V potassium salt

>  <Synonyms> (1,786)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,786)
Antibiotics,Bacterial

>  <Form> (1,786)
potassium salt

>  <CAS> (1,786)
132-98-9

>  <URL> (1,786)
http://selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/04022413422D

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    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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A   33
n
M  END
>  <Mol_ID> (1,787)
1787

>  <Formula> (1,787)
C16H27NO14RS

>  <MolWeight> (1,787)
489.44888

>  <Cat> (1,787)
S2416

>  <Name> (1,787)
Chondroitin sulfate

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
NF-¦ÊB

>  <Form> (1,787)
sulfate

>  <CAS> (1,787)
9007-28-7

>  <URL> (1,787)
http://selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,788)
1788

>  <Formula> (1,788)
C12H19N3O5S

>  <MolWeight> (1,788)
317.36136

>  <Cat> (1,788)
S3667

>  <Name> (1,788)
Imipenem

>  <Synonyms> (1,788)
N/A

>  <Target> (1,788)
¦Â-lactamase

>  <Form> (1,788)
hydrate

>  <CAS> (1,788)
74431-23-5

>  <URL> (1,788)
http://selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,789)
1789

>  <Formula> (1,789)
C22H22N6O7S2

>  <MolWeight> (1,789)
546.57608

>  <Cat> (1,789)
S3649

>  <Name> (1,789)
Ceftazidime

>  <Synonyms> (1,789)
GR20263

>  <Target> (1,789)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (1,789)
inner salt

>  <CAS> (1,789)
72558-82-8

>  <URL> (1,789)
http://selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,790)
1790

>  <Formula> (1,790)
C19H23Cl2N5O2

>  <MolWeight> (1,790)
424.32422

>  <Cat> (1,790)
S3662

>  <Name> (1,790)
Pirenzepine dihydrochloride

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
AChR

>  <Form> (1,790)
dihydrochloride

>  <CAS> (1,790)
29868-97-1

>  <URL> (1,790)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
1791

>  <Formula> (1,791)
C5H9Cl2N3O2

>  <MolWeight> (1,791)
214.04986

>  <Cat> (1,791)
S3669

>  <Name> (1,791)
Carmustine

>  <Synonyms> (1,791)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (1,791)
DNA/RNA Synthesis

>  <Form> (1,791)
free base

>  <CAS> (1,791)
154-93-8

>  <URL> (1,791)
http://selleckchem.com/products/carmustine.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/04022413422D

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    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 39 40  1  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,792)
1792

>  <Formula> (1,792)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,792)
864.2865126

>  <Cat> (1,792)
S3737

>  <Name> (1,792)
Cangrelor Tetrasodium

>  <Synonyms> (1,792)
AR-C69931MX

>  <Target> (1,792)
P2 Receptor

>  <Form> (1,792)
tetrasodium salt

>  <CAS> (1,792)
163706-36-3

>  <URL> (1,792)
http://selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    3.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0722    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,793)
1793

>  <Formula> (1,793)
C28H37N3O3

>  <MolWeight> (1,793)
463.61168

>  <Cat> (1,793)
S3721

>  <Name> (1,793)
Bilastine

>  <Synonyms> (1,793)
N/A

>  <Target> (1,793)
Histamine Receptor

>  <Form> (1,793)
free base

>  <CAS> (1,793)
202189-78-4

>  <URL> (1,793)
http://selleckchem.com/products/bilastine.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/04022413422D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,794)
1794

>  <Formula> (1,794)
ClCs

>  <MolWeight> (1,794)
168.35845

>  <Cat> (1,794)
S3642

>  <Name> (1,794)
Cesium chloride

>  <Synonyms> (1,794)
CsCl

>  <Target> (1,794)
Others

>  <Form> (1,794)
inorganic salt

>  <CAS> (1,794)
7647-17-8

>  <URL> (1,794)
http://selleckchem.com/products/cesium-chloride.html

$$$$
S3738 Travoprost.cdx
csChFnd80/04022413422D

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   11.0297    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    4.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   12.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3843   11.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6752   14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9780    1.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6947    0.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,795)
1795

>  <Formula> (1,795)
C26H35F3O6

>  <MolWeight> (1,795)
500.5477096

>  <Cat> (1,795)
S3738

>  <Name> (1,795)
Travoprost

>  <Synonyms> (1,795)
Travoprostum

>  <Target> (1,795)
Prostaglandin Receptor

>  <Form> (1,795)
free base

>  <CAS> (1,795)
157283-68-6

>  <URL> (1,795)
http://selleckchem.com/products/travoprost.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (1,796)
1796

>  <Formula> (1,796)
C5H10NO4RS-

>  <MolWeight> (1,796)
180.2022

>  <Cat> (1,796)
S3748

>  <Name> (1,796)
Acamprosate Calcium

>  <Synonyms> (1,796)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (1,796)
GABA Receptor

>  <Form> (1,796)
calcium salt

>  <CAS> (1,796)
77337-73-6

>  <URL> (1,796)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/04022413422D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,797)
1797

>  <Formula> (1,797)
C12H24CaO15

>  <MolWeight> (1,797)
448.38796

>  <Cat> (1,797)
S3749

>  <Name> (1,797)
Calcium gluconate monohydrate

>  <Synonyms> (1,797)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (1,797)
Others

>  <Form> (1,797)
monohydrate

>  <CAS> (1,797)
66905-23-5

>  <URL> (1,797)
http://selleckchem.com/products/calcium-gluconate.html

$$$$
octocrylene.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3879    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
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 16 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,798)
1798

>  <Formula> (1,798)
C24H27NO2

>  <MolWeight> (1,798)
361.47668

>  <Cat> (1,798)
S1750

>  <Name> (1,798)
Octocrylene

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
Others

>  <Form> (1,798)
free base

>  <CAS> (1,798)
6197-30-4

>  <URL> (1,798)
http://selleckchem.com/products/octocrylene.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,799)
1799

>  <Formula> (1,799)
C6H13N3O3

>  <MolWeight> (1,799)
175.18572

>  <Cat> (1,799)
S3798

>  <Name> (1,799)
L-Citrulline

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Others

>  <Form> (1,799)
free base

>  <CAS> (1,799)
372-75-8

>  <URL> (1,799)
http://selleckchem.com/products/l-citrulline.html

$$$$
S3681.cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,800)
1800

>  <Formula> (1,800)
C31H52O3

>  <MolWeight> (1,800)
472.74278

>  <Cat> (1,800)
S3681

>  <Name> (1,800)
Vitamin E Acetate

>  <Synonyms> (1,800)
Tocopherol acetate

>  <Target> (1,800)
Vitamin

>  <Form> (1,800)
free base

>  <CAS> (1,800)
58-95-7

>  <URL> (1,800)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4810 Glycylglycine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,801)
1801

>  <Formula> (1,801)
C4H8N2O3

>  <MolWeight> (1,801)
132.11792

>  <Cat> (1,801)
S4810

>  <Name> (1,801)
Glycylglycine

>  <Synonyms> (1,801)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (1,801)
Others

>  <Form> (1,801)
free base

>  <CAS> (1,801)
556-50-3

>  <URL> (1,801)
http://selleckchem.com/products/glycylglycine.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/04022413422D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,802)
1802

>  <Formula> (1,802)
C6H14ClNO2S

>  <MolWeight> (1,802)
199.69886

>  <Cat> (1,802)
S4811

>  <Name> (1,802)
VitaMin U

>  <Synonyms> (1,802)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (1,802)
Vitamin

>  <Form> (1,802)
chloride

>  <CAS> (1,802)
3493-12-7

>  <URL> (1,802)
http://selleckchem.com/products/vitamin-u.html

$$$$
S5108 Tylosin.cdx
csChFnd80/04022413422D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4204    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769    5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4580    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414    1.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8899    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4783    5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    9.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2371    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4796    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003   11.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062   13.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010   11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551    8.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   13.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  1  0  0  0
  4 42  1  6  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5 43  1  1  0  0  0
  6 45  1  1  0  0  0
  6 13  1  0  0  0  0
  7 36  1  6  0  0  0
 12  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 10  1  6  0  0  0
 15  9  1  0  0  0  0
 29  9  1  0  0  0  0
 11 17  1  0  0  0  0
 11 46  1  6  0  0  0
 11 51  1  1  0  0  0
 11 21  1  0  0  0  0
 23 12  1  0  0  0  0
 13 23  1  0  0  0  0
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 14 25  1  6  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 24 15  1  0  0  0  0
 15 52  1  6  0  0  0
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 20 16  1  0  0  0  0
 40 16  2  0  0  0  0
 27 18  1  0  0  0  0
 19 54  1  1  0  0  0
 32 20  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  6  0  0  0
 22 24  1  0  0  0  0
 23 55  1  6  0  0  0
 24 49  1  6  0  0  0
 26 32  1  0  0  0  0
 26 39  1  1  0  0  0
 26 28  1  0  0  0  0
 27 56  1  1  0  0  0
 28 33  2  0  0  0  0
 34 29  1  0  0  0  0
 29 53  1  6  0  0  0
 30 31  1  0  0  0  0
 35 30  2  0  0  0  0
 31 38  1  0  0  0  0
 41 31  2  0  0  0  0
 32 57  1  6  0  0  0
 33 35  1  0  0  0  0
 58 33  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
 38 61  1  6  0  0  0
 62 43  1  0  0  0  0
 44 50  2  0  0  0  0
 63 45  1  0  0  0  0
 50 53  1  0  0  0  0
 64 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,803)
1803

>  <Formula> (1,803)
C46H77NO17

>  <MolWeight> (1,803)
916.10008

>  <Cat> (1,803)
S5108

>  <Name> (1,803)
Tylosin

>  <Synonyms> (1,803)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,803)
Antibiotics

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1401-69-0

>  <URL> (1,803)
http://selleckchem.com/products/tylosin.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,804)
1804

>  <Formula> (1,804)
C7H14N2O3

>  <MolWeight> (1,804)
174.19766

>  <Cat> (1,804)
S3852

>  <Name> (1,804)
L-Theanine

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
Others

>  <Form> (1,804)
free base

>  <CAS> (1,804)
3081-61-6

>  <URL> (1,804)
http://selleckchem.com/products/l-theanine.html

$$$$
S5143 Citropten.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,805)
1805

>  <Formula> (1,805)
C11H10O4

>  <MolWeight> (1,805)
206.1947

>  <Cat> (1,805)
S5143

>  <Name> (1,805)
Citropten

>  <Synonyms> (1,805)
5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (1,805)
Others

>  <Form> (1,805)
free base

>  <CAS> (1,805)
487-06-9

>  <URL> (1,805)
http://selleckchem.com/products/citropten.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,806)
1806

>  <Formula> (1,806)
C34H34N4O4

>  <MolWeight> (1,806)
562.65816

>  <Cat> (1,806)
S5145

>  <Name> (1,806)
Protoporphyrin IX

>  <Synonyms> (1,806)
PPIX

>  <Target> (1,806)
Others

>  <Form> (1,806)
free base

>  <CAS> (1,806)
553-12-8

>  <URL> (1,806)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,807)
1807

>  <Formula> (1,807)
C16H20N2O4S2

>  <MolWeight> (1,807)
368.471

>  <Cat> (1,807)
S5141

>  <Name> (1,807)
Pyrithioxin

>  <Synonyms> (1,807)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,807)
Others

>  <Form> (1,807)
free base

>  <CAS> (1,807)
1098-97-1

>  <URL> (1,807)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,808)
1808

>  <Formula> (1,808)
C10H14O

>  <MolWeight> (1,808)
150.21756

>  <Cat> (1,808)
S5157

>  <Name> (1,808)
Thymol

>  <Synonyms> (1,808)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,808)
Immunology & Inflammation related

>  <Form> (1,808)
free base

>  <CAS> (1,808)
89-83-8

>  <URL> (1,808)
http://selleckchem.com/products/thymol.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
    7.5250   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,809)
1809

>  <Formula> (1,809)
R

>  <Cat> (1,809)
S5132

>  <Name> (1,809)
Casanthranol

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Others

>  <CAS> (1,809)
8024-48-4

>  <URL> (1,809)
http://selleckchem.com/products/casanthranol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,810)
1810

>  <Formula> (1,810)
C3H9NO3S

>  <MolWeight> (1,810)
139.17346

>  <Cat> (1,810)
S5131

>  <Name> (1,810)
Homotaurine

>  <Synonyms> (1,810)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (1,810)
GABA Receptor

>  <Form> (1,810)
free base

>  <CAS> (1,810)
3687-18-1

>  <URL> (1,810)
http://selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/04022413422D

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  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (1,811)
1811

>  <Formula> (1,811)
C26H44NNaO7RS

>  <MolWeight> (1,811)
537.68483

>  <Cat> (1,811)
S5130

>  <Name> (1,811)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,811)
Sodium taurocholate hydrate

>  <Target> (1,811)
Others

>  <Form> (1,811)
sodium salt, hydrate

>  <CAS> (1,811)
345909-26-4

>  <URL> (1,811)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,812)
1812

>  <Formula> (1,812)
C11H19NO9

>  <MolWeight> (1,812)
309.26986

>  <Cat> (1,812)
S4792

>  <Name> (1,812)
N-Acetylneuraminic acid

>  <Synonyms> (1,812)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (1,812)
Others

>  <Form> (1,812)
free base

>  <CAS> (1,812)
131-48-6

>  <URL> (1,812)
http://selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,813)
1813

>  <Formula> (1,813)
C6H13N3O3

>  <MolWeight> (1,813)
175.18572

>  <Cat> (1,813)
S5124

>  <Name> (1,813)
DL-Citrulline

>  <Synonyms> (1,813)
Citrulline

>  <Target> (1,813)
Others

>  <Form> (1,813)
free base

>  <CAS> (1,813)
627-77-0

>  <URL> (1,813)
http://selleckchem.com/products/dl-citrulline.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,814)
1814

>  <Formula> (1,814)
C20H21CaN7O7

>  <MolWeight> (1,814)
511.50144

>  <Cat> (1,814)
S5136

>  <Name> (1,814)
Calcium folinate

>  <Synonyms> (1,814)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (1,814)
DHFR

>  <Form> (1,814)
calcium salt

>  <CAS> (1,814)
1492-18-8

>  <URL> (1,814)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/04022413422D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,815)
1815

>  <Formula> (1,815)
C4H8N3Na2O5P

>  <MolWeight> (1,815)
255.076721

>  <Cat> (1,815)
S4770

>  <Name> (1,815)
Creatine phosphate disodium salt

>  <Synonyms> (1,815)
Phosphocreatine disodium salt

>  <Target> (1,815)
Others

>  <Form> (1,815)
disodium salt

>  <CAS> (1,815)
922-32-7

>  <URL> (1,815)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
1816

>  <Formula> (1,816)
C16H14O2

>  <MolWeight> (1,816)
238.28116

>  <Cat> (1,816)
S5167

>  <Name> (1,816)
Benzyl cinnamate

>  <Synonyms> (1,816)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (1,816)
Others

>  <Form> (1,816)
free base

>  <CAS> (1,816)
103-41-3

>  <URL> (1,816)
http://selleckchem.com/products/benzyl-cinnamate.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
1817

>  <Formula> (1,817)
C6H6O4

>  <MolWeight> (1,817)
142.10944

>  <Cat> (1,817)
S5174

>  <Name> (1,817)
Kojic acid

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
Fungal,Tyrosinase

>  <Form> (1,817)
free base

>  <CAS> (1,817)
501-30-4

>  <URL> (1,817)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,818)
1818

>  <Formula> (1,818)
C15H22N6O5S

>  <MolWeight> (1,818)
398.43738

>  <Cat> (1,818)
S5109

>  <Name> (1,818)
Ademetionine

>  <Synonyms> (1,818)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,818)
Others

>  <Form> (1,818)
free base

>  <CAS> (1,818)
29908-03-0

>  <URL> (1,818)
http://selleckchem.com/products/ademetionine.html

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8473    3.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8473    2.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6474    1.3781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6474    4.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    3.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0474    4.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  2  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6 13  1  1  0  0  0
 10  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 18 12  1  0  0  0  0
 17 12  2  0  0  0  0
 19 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,819)
1819

>  <Formula> (1,819)
C12H16O7

>  <MolWeight> (1,819)
272.25124

>  <Cat> (1,819)
S5112

>  <Name> (1,819)
alpha-Arbutin

>  <Synonyms> (1,819)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (1,819)
Others

>  <Form> (1,819)
free base

>  <CAS> (1,819)
84380-01-8

>  <URL> (1,819)
http://selleckchem.com/products/alpha-arbutin.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    4.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9346    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706    5.4706    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6054    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    6.7559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0388    8.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2904    5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    9.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    9.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,820)
1820

>  <Formula> (1,820)
C20H26N2O2

>  <MolWeight> (1,820)
326.43264

>  <Cat> (1,820)
S5114

>  <Name> (1,820)
Hydroquinine

>  <Synonyms> (1,820)
Dihydroquinine

>  <Target> (1,820)
Others

>  <Form> (1,820)
free base

>  <CAS> (1,820)
522-66-7

>  <URL> (1,820)
http://selleckchem.com/products/hydroquinine.html

$$$$
S5117 Doramectin.cdx
csChFnd80/04022413422D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    7.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9164    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    8.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9820    9.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6899    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4923    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1990    9.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652   10.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820   11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   10.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452    9.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1990   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    9.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    9.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9164   12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   11.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7747   11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    8.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   11.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   10.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9126   12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   11.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6138   13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   11.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   13.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   11.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866   13.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4042   15.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571    8.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   16.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   12.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 63  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 64  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 65  1  6  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 35  2  0  0  0  0
 33 38  1  1  0  0  0
 33 39  1  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  1  0  0  0
 46 49  1  0  0  0  0
 47 52  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  6  0  0  0
 54 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  1  0  0  0
 58 61  1  1  0  0  0
 58 59  1  0  0  0  0
 59 62  1  6  0  0  0
 50 66  1  0  0  0  0
 36 67  1  1  0  0  0
 60 68  1  0  0  0  0
 54 69  1  1  0  0  0
M  END
>  <Mol_ID> (1,821)
1821

>  <Formula> (1,821)
C50H74O14

>  <MolWeight> (1,821)
899.11416

>  <Cat> (1,821)
S5117

>  <Name> (1,821)
Doramectin

>  <Synonyms> (1,821)
Cyclohexylavermectin B1, Dectomax

>  <Target> (1,821)
Others

>  <Form> (1,821)
free base

>  <CAS> (1,821)
117704-25-3

>  <URL> (1,821)
http://selleckchem.com/products/doramectin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
1822

>  <Formula> (1,822)
C10H12O5

>  <MolWeight> (1,822)
212.19928

>  <Cat> (1,822)
S5113

>  <Name> (1,822)
Propyl gallate

>  <Synonyms> (1,822)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,822)
PPAR

>  <Form> (1,822)
free base

>  <CAS> (1,822)
121-79-9

>  <URL> (1,822)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,823)
1823

>  <Formula> (1,823)
C10H8O3

>  <MolWeight> (1,823)
176.16872

>  <Cat> (1,823)
S5163

>  <Name> (1,823)
7-Methoxycoumarin

>  <Synonyms> (1,823)
Herniarin, Herniarine

>  <Target> (1,823)
Others

>  <Form> (1,823)
free base

>  <CAS> (1,823)
531-59-9

>  <URL> (1,823)
http://selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5126 Aleuritic Acid.cdx
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,824)
1824

>  <Formula> (1,824)
C16H32O5

>  <MolWeight> (1,824)
304.42228

>  <Cat> (1,824)
S5126

>  <Name> (1,824)
Aleuritic Acid

>  <Synonyms> (1,824)
Aleuritolic acid, 9,10,16-trihydroxy-palmitic acid

>  <Target> (1,824)
Others

>  <Form> (1,824)
free base

>  <CAS> (1,824)
533-87-9

>  <URL> (1,824)
http://selleckchem.com/products/aleuritic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
1825

>  <Formula> (1,825)
C5H10O5

>  <MolWeight> (1,825)
150.1299

>  <Cat> (1,825)
S5134

>  <Name> (1,825)
D(-)-Arabinose

>  <Synonyms> (1,825)
D-arabinose

>  <Target> (1,825)
Others

>  <Form> (1,825)
free base

>  <CAS> (1,825)
28697-53-2

>  <URL> (1,825)
http://selleckchem.com/products/d-arabinose.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,826)
1826

>  <Formula> (1,826)
R

>  <Cat> (1,826)
S5106

>  <Name> (1,826)
Lanolin

>  <Synonyms> (1,826)
wool wax, wool grease

>  <Target> (1,826)
Others

>  <CAS> (1,826)
8006-54-0

>  <URL> (1,826)
http://selleckchem.com/products/lanolin.html

$$$$
S4821 Glycine.cdx
csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,827)
1827

>  <Formula> (1,827)
C2H5NO2

>  <MolWeight> (1,827)
75.0666

>  <Cat> (1,827)
S4821

>  <Name> (1,827)
Glycine

>  <Synonyms> (1,827)
2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (1,827)
Others

>  <Form> (1,827)
free base

>  <CAS> (1,827)
56-40-6

>  <URL> (1,827)
http://selleckchem.com/products/glycine.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,828)
1828

>  <Formula> (1,828)
C22H24N2O8

>  <MolWeight> (1,828)
444.43456

>  <Cat> (1,828)
S5159

>  <Name> (1,828)
Doxycycline

>  <Synonyms> (1,828)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,828)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (1,828)
free base

>  <CAS> (1,828)
564-25-0

>  <URL> (1,828)
http://selleckchem.com/products/doxycycline.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,829)
1829

>  <Formula> (1,829)
C22H23ClN2O8

>  <MolWeight> (1,829)
478.87962

>  <Cat> (1,829)
S5164

>  <Name> (1,829)
Chlorotetracycline

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Anti-infection

>  <Form> (1,829)
free base

>  <CAS> (1,829)
57-62-5

>  <URL> (1,829)
http://selleckchem.com/products/chlorotetracycline.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,830)
1830

>  <Formula> (1,830)
C25H39NO3

>  <MolWeight> (1,830)
401.58206

>  <Cat> (1,830)
S4930

>  <Name> (1,830)
Cetilistat

>  <Synonyms> (1,830)
ATL962

>  <Target> (1,830)
Lipase

>  <Form> (1,830)
free base

>  <CAS> (1,830)
282526-98-1

>  <URL> (1,830)
http://selleckchem.com/products/cetilistat.html

$$$$
S5033 Terconazole.cdx
csChFnd80/04022413422D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
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 22  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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 27  9  1  0  0  0  0
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 29 14  1  0  0  0  0
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 17 22  1  0  0  0  0
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 34 25  1  0  0  0  0
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 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,831)
1831

>  <Formula> (1,831)
C26H31Cl2N5O3

>  <MolWeight> (1,831)
532.46204

>  <Cat> (1,831)
S5033

>  <Name> (1,831)
Terconazole

>  <Synonyms> (1,831)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (1,831)
Fungal

>  <Form> (1,831)
free base

>  <CAS> (1,831)
67915-31-5

>  <URL> (1,831)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/04022413422D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
1832

>  <Formula> (1,832)
C27H33NO10S

>  <MolWeight> (1,832)
563.61662

>  <Cat> (1,832)
S5049

>  <Name> (1,832)
Thiocolchicoside

>  <Synonyms> (1,832)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,832)
GABA Receptor

>  <CAS> (1,832)
602-41-5

>  <URL> (1,832)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,833)
1833

>  <Formula> (1,833)
C18H22F2N4O

>  <MolWeight> (1,833)
348.3902864

>  <Cat> (1,833)
S5025

>  <Name> (1,833)
Efinaconazole

>  <Synonyms> (1,833)
KP-103

>  <Target> (1,833)
Fungal

>  <Form> (1,833)
free base

>  <CAS> (1,833)
164650-44-6

>  <URL> (1,833)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
1834

>  <Formula> (1,834)
C8H12N6O4S

>  <MolWeight> (1,834)
288.28368

>  <Cat> (1,834)
S5030

>  <Name> (1,834)
Dihydralazine sulphate

>  <Synonyms> (1,834)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (1,834)
Others

>  <Form> (1,834)
sulphate

>  <CAS> (1,834)
7327-87-9

>  <URL> (1,834)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,835)
1835

>  <Formula> (1,835)
C14H11N4NaO2S

>  <MolWeight> (1,835)
322.31751

>  <Cat> (1,835)
S5031

>  <Name> (1,835)
Sulfaquinoxaline sodium

>  <Synonyms> (1,835)
SQ-Na

>  <Target> (1,835)
Parasite

>  <Form> (1,835)
sodium salt

>  <CAS> (1,835)
967-80-6

>  <URL> (1,835)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/04022413422D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8015   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4029    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    9.7634    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3353    4.2922    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
  2 26  1  6  0  0  0
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 16  4  2  0  0  0  0
 11  5  1  0  0  0  0
 20  5  2  0  0  0  0
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 14  7  1  0  0  0  0
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 35  8  1  0  0  0  0
 17  9  1  0  0  0  0
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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (1,836)
1836

>  <Formula> (1,836)
C30H40NO7R2

>  <MolWeight> (1,836)
526.6411

>  <Cat> (1,836)
S5055

>  <Name> (1,836)
Milbemycin Oxime

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Parasite

>  <CAS> (1,836)
129496-10-2

>  <URL> (1,836)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,837)
1837

>  <Formula> (1,837)
C25H27N5O10

>  <MolWeight> (1,837)
557.50938

>  <Cat> (1,837)
S5059

>  <Name> (1,837)
Pixantrone Maleate

>  <Synonyms> (1,837)
BBR-2778

>  <Target> (1,837)
Topoisomerase

>  <Form> (1,837)
dimaleate

>  <CAS> (1,837)
144675-97-8

>  <URL> (1,837)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,838)
1838

>  <Formula> (1,838)
C52H90CaO20

>  <MolWeight> (1,838)
1075.337

>  <Cat> (1,838)
S5070

>  <Name> (1,838)
Mupirocin calcium

>  <Synonyms> (1,838)
Pseudomonic acid A

>  <Target> (1,838)
Antibiotics,Bacterial

>  <Form> (1,838)
calcium salt dihydrate

>  <CAS> (1,838)
115074-43-6

>  <URL> (1,838)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5076 Xipamide.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,839)
1839

>  <Formula> (1,839)
C15H15ClN2O4S

>  <MolWeight> (1,839)
354.8086

>  <Cat> (1,839)
S5076

>  <Name> (1,839)
Xipamide

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Others

>  <Form> (1,839)
free base

>  <CAS> (1,839)
14293-44-8

>  <URL> (1,839)
http://selleckchem.com/products/xipamide.html

$$$$
S5083 Lentinan.cdx
csChFnd80/04022413422D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (1,840)
1840

>  <Formula> (1,840)
C42H70O35R2

>  <MolWeight> (1,840)
1134.9842

>  <Cat> (1,840)
S5083

>  <Name> (1,840)
Lentinan

>  <Synonyms> (1,840)
A823605, Bromoduline

>  <Target> (1,840)
Fungal,Immunology & Inflammation related

>  <CAS> (1,840)
37339-90-5

>  <URL> (1,840)
http://selleckchem.com/products/lentinan.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,841)
1841

>  <Formula> (1,841)
C9H10ClN2O5PS

>  <MolWeight> (1,841)
324.677861

>  <Cat> (1,841)
S5085

>  <Name> (1,841)
Azamethiphos

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
Others

>  <Form> (1,841)
free base

>  <CAS> (1,841)
35575-96-3

>  <URL> (1,841)
http://selleckchem.com/products/azamethiphos.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,842)
1842

>  <Formula> (1,842)
C8H8O2

>  <MolWeight> (1,842)
136.14792

>  <Cat> (1,842)
S5086

>  <Name> (1,842)
p-Anisaldehyde

>  <Synonyms> (1,842)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (1,842)
Fungal

>  <Form> (1,842)
free base

>  <CAS> (1,842)
123-11-5

>  <URL> (1,842)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,843)
1843

>  <Formula> (1,843)
C12H20O2

>  <MolWeight> (1,843)
196.286

>  <Cat> (1,843)
S5091

>  <Name> (1,843)
Geranyl acetate

>  <Synonyms> (1,843)
Geraniol acetate, Geranyl ethanoate

>  <Target> (1,843)
Others

>  <Form> (1,843)
free base

>  <CAS> (1,843)
105-87-3

>  <URL> (1,843)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5220    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    3.7009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    4.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    4.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    1.2761    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
1844

>  <Formula> (1,844)
C12H13N4NaO4S

>  <MolWeight> (1,844)
332.31079

>  <Cat> (1,844)
S5096

>  <Name> (1,844)
SulfadiMethoxine sodium

>  <Synonyms> (1,844)
Sulfadimethoxydiazine sodium

>  <Target> (1,844)
Anti-infection

>  <Form> (1,844)
sodium salt

>  <CAS> (1,844)
1037-50-9

>  <URL> (1,844)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
1845

>  <Formula> (1,845)
C13H16N4O2

>  <MolWeight> (1,845)
260.29174

>  <Cat> (1,845)
S5200

>  <Name> (1,845)
Diaveridine

>  <Synonyms> (1,845)
AI3-23935, CCRIS-3784

>  <Target> (1,845)
DHFR

>  <Form> (1,845)
free base

>  <CAS> (1,845)
5355-16-8

>  <URL> (1,845)
http://selleckchem.com/products/diaveridine.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,846)
1846

>  <Formula> (1,846)
C16H17KN2O4S

>  <MolWeight> (1,846)
372.48048

>  <Cat> (1,846)
S5206

>  <Name> (1,846)
Benzylpenicillin potassium

>  <Synonyms> (1,846)
Penicillin G potassium

>  <Target> (1,846)
Antibiotics

>  <Form> (1,846)
potassium salt

>  <CAS> (1,846)
113-98-4

>  <URL> (1,846)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,847)
1847

>  <Formula> (1,847)
C17H21ClFN3O4

>  <MolWeight> (1,847)
385.8177432

>  <Cat> (1,847)
S5208

>  <Name> (1,847)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (1,847)
Ciloxan, Ceprimax, Oftacilox,Bay-09867 hydrochloride hydrate

>  <Target> (1,847)
Antibiotics,Bacterial

>  <Form> (1,847)
hydrochloride hydrate

>  <CAS> (1,847)
86393-32-0

>  <URL> (1,847)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,848)
1848

>  <Formula> (1,848)
C15H17FN4O3R

>  <MolWeight> (1,848)
320.3188832

>  <Cat> (1,848)
S5209

>  <Name> (1,848)
Enoxacin Sesquihydrate

>  <Synonyms> (1,848)
Enoxacin hydrate

>  <Target> (1,848)
Bacterial

>  <Form> (1,848)
sesquihydrate

>  <CAS> (1,848)
84294-96-2

>  <URL> (1,848)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
1849

>  <Formula> (1,849)
C12H13N4NaO2S

>  <MolWeight> (1,849)
300.31199

>  <Cat> (1,849)
S5210

>  <Name> (1,849)
Sulfamethazine Sodium Salt

>  <Synonyms> (1,849)
Sulfadimethyldiazine Sodium Salt

>  <Target> (1,849)
Anti-infection

>  <Form> (1,849)
sodium salt

>  <CAS> (1,849)
1981-58-4

>  <URL> (1,849)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
1850

>  <Formula> (1,850)
C7H7NO3

>  <MolWeight> (1,850)
153.13538

>  <Cat> (1,850)
S5211

>  <Name> (1,850)
4-Aminosalicylic acid

>  <Synonyms> (1,850)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,850)
Bacterial

>  <Form> (1,850)
free base

>  <CAS> (1,850)
65-49-6

>  <URL> (1,850)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
1851

>  <Formula> (1,851)
C11H16N8O8

>  <MolWeight> (1,851)
388.29354

>  <Cat> (1,851)
S5212

>  <Name> (1,851)
Imidazolidinyl Urea

>  <Synonyms> (1,851)
Imidurea

>  <Target> (1,851)
Anti-infection

>  <Form> (1,851)
free base

>  <CAS> (1,851)
39236-46-9

>  <URL> (1,851)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
S5043 Benorylate.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,852)
1852

>  <Formula> (1,852)
C17H15NO5

>  <MolWeight> (1,852)
313.3047

>  <Cat> (1,852)
S5043

>  <Name> (1,852)
Benorylate

>  <Synonyms> (1,852)
Benorilate, Benoral, Benortan

>  <Target> (1,852)
Immunology & Inflammation related

>  <Form> (1,852)
free base

>  <CAS> (1,852)
5003-48-5

>  <URL> (1,852)
http://selleckchem.com/products/benorylate.html

$$$$
S5052 Granisetron.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    4.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    2.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4836    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    3.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7693    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787    1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,853)
1853

>  <Formula> (1,853)
C18H24N4O

>  <MolWeight> (1,853)
312.40936

>  <Cat> (1,853)
S5052

>  <Name> (1,853)
Granisetron

>  <Synonyms> (1,853)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (1,853)
5-HT Receptor

>  <CAS> (1,853)
109889-09-0

>  <URL> (1,853)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
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 25 12  1  0  0  0  0
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 15 21  1  0  0  0  0
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 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,854)
1854

>  <Formula> (1,854)
C22H24ClFN4

>  <MolWeight> (1,854)
398.9041632

>  <Cat> (1,854)
S5058

>  <Name> (1,854)
Revaprazan Hydrochloride

>  <Synonyms> (1,854)
YH1885

>  <Target> (1,854)
ATPase,Proton Pump

>  <Form> (1,854)
HCl

>  <CAS> (1,854)
178307-42-1

>  <URL> (1,854)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04022413422D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,855)
1855

>  <Formula> (1,855)
C40H52Cl2N8O6

>  <MolWeight> (1,855)
811.79688

>  <Cat> (1,855)
S5062

>  <Name> (1,855)
Daclatasvir Dihydrochloride

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
HCV Protease

>  <Form> (1,855)
dihydrochloride

>  <CAS> (1,855)
1009119-65-6

>  <URL> (1,855)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,856)
1856

>  <Formula> (1,856)
C10H19Cl2N3S

>  <MolWeight> (1,856)
284.24896

>  <Cat> (1,856)
S5066

>  <Name> (1,856)
Pramipexole dihydrochloride

>  <Synonyms> (1,856)
SND919

>  <Target> (1,856)
Dopamine Receptor

>  <Form> (1,856)
dihydrochloride

>  <CAS> (1,856)
104632-25-9

>  <URL> (1,856)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,857)
1857

>  <Formula> (1,857)
C23H38N6O6S

>  <MolWeight> (1,857)
526.64942

>  <Cat> (1,857)
S5074

>  <Name> (1,857)
Argatroban Monohydrate

>  <Synonyms> (1,857)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (1,857)
Thrombin

>  <CAS> (1,857)
141396-28-3

>  <URL> (1,857)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/04022413422D

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   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,858)
1858

>  <Formula> (1,858)
C21H30N4O5S

>  <MolWeight> (1,858)
450.5517

>  <Cat> (1,858)
S5075

>  <Name> (1,858)
Acotiamide

>  <Synonyms> (1,858)
Acofide, Z388

>  <Target> (1,858)
AChR

>  <Form> (1,858)
free base

>  <CAS> (1,858)
185106-16-5

>  <URL> (1,858)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,859)
1859

>  <Formula> (1,859)
C21H17ClF4N4O4

>  <MolWeight> (1,859)
500.8306928

>  <Cat> (1,859)
S5077

>  <Name> (1,859)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (1,859)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (1,859)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (1,859)
monohydrate

>  <CAS> (1,859)
1019206-88-2

>  <URL> (1,859)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,860)
1860

>  <Formula> (1,860)
C16H15F6N5O

>  <MolWeight> (1,860)
407.3136192

>  <Cat> (1,860)
S5079

>  <Name> (1,860)
Sitagliptin

>  <Synonyms> (1,860)
MK-0431

>  <Target> (1,860)
DPP

>  <Form> (1,860)
free base

>  <CAS> (1,860)
486460-32-6

>  <URL> (1,860)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5084 Carbazochrome.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (1,861)
1861

>  <Formula> (1,861)
C10H12N4O3

>  <MolWeight> (1,861)
236.22728

>  <Cat> (1,861)
S5084

>  <Name> (1,861)
Carbazochrome

>  <Synonyms> (1,861)
Adedolon, Adchnon, Adrenostazin, Cromadrenal, Adona, AC-17

>  <Target> (1,861)
Others

>  <Form> (1,861)
free base

>  <CAS> (1,861)
69-81-8

>  <URL> (1,861)
http://selleckchem.com/products/carbazochrome.html

$$$$
S5092 Febantel.cdx
csChFnd80/04022413422D

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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
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  7 10  1  0  0  0  0
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  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
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 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,862)
1862

>  <Formula> (1,862)
C20H22N4O6S

>  <MolWeight> (1,862)
446.47688

>  <Cat> (1,862)
S5092

>  <Name> (1,862)
Febantel

>  <Synonyms> (1,862)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (1,862)
Parasite

>  <Form> (1,862)
free base

>  <CAS> (1,862)
58306-30-2

>  <URL> (1,862)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
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 23 25  1  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,863)
1863

>  <Formula> (1,863)
C19H11Cl2I2NO3

>  <MolWeight> (1,863)
626.01048

>  <Cat> (1,863)
S5093

>  <Name> (1,863)
Rafoxanide

>  <Synonyms> (1,863)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (1,863)
Parasite

>  <Form> (1,863)
free base

>  <CAS> (1,863)
22662-39-1

>  <URL> (1,863)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
1864

>  <Formula> (1,864)
C7H9IN2O

>  <MolWeight> (1,864)
264.06363

>  <Cat> (1,864)
S5100

>  <Name> (1,864)
Pralidoxime Iodide

>  <Synonyms> (1,864)
2-PAM

>  <Target> (1,864)
AChR

>  <Form> (1,864)
iodide salt

>  <CAS> (1,864)
94-63-3

>  <URL> (1,864)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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 11 15  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
1865

>  <Formula> (1,865)
C25H32N6O5

>  <MolWeight> (1,865)
496.55878

>  <Cat> (1,865)
S5214

>  <Name> (1,865)
Imidocarb dipropionate

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
Anti-infection

>  <Form> (1,865)
dipropionate

>  <CAS> (1,865)
55750-06-6

>  <URL> (1,865)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/04022413422D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0741    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
1866

>  <Formula> (1,866)
C22H42N4O8S2

>  <MolWeight> (1,866)
554.72088

>  <Cat> (1,866)
S5220

>  <Name> (1,866)
D-Pantethine

>  <Synonyms> (1,866)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (1,866)
Vitamin

>  <Form> (1,866)
free base

>  <CAS> (1,866)
16816-67-4

>  <URL> (1,866)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,867)
1867

>  <Formula> (1,867)
C6H11BrN2O2

>  <MolWeight> (1,867)
223.06774

>  <Cat> (1,867)
S5305

>  <Name> (1,867)
Bromisoval

>  <Synonyms> (1,867)
Bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (1,867)
Others

>  <Form> (1,867)
free base

>  <CAS> (1,867)
496-67-3

>  <URL> (1,867)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,868)
1868

>  <Formula> (1,868)
C14H18N2O

>  <MolWeight> (1,868)
230.30552

>  <Cat> (1,868)
S5309

>  <Name> (1,868)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,868)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,868)
COX

>  <Form> (1,868)
free base

>  <CAS> (1,868)
479-92-5

>  <URL> (1,868)
http://selleckchem.com/products/propyphenazone.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/04022413422D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,869)
1869

>  <Formula> (1,869)
Cl2Mn

>  <MolWeight> (1,869)
125.844049

>  <Cat> (1,869)
S4827

>  <Name> (1,869)
Manganese chloride

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Others

>  <Form> (1,869)
free base

>  <CAS> (1,869)
7773-01-5

>  <URL> (1,869)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    3.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    1.8764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8117    4.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7886    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    8.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    6.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.2130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    5.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5994    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591    6.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    5.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  1 34  1  6  0  0  0
  8  2  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 33  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
 14  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 22 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 12  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 21 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 23 27  1  0  0  0  0
 27 24  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 32 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,870)
1870

>  <Formula> (1,870)
C25H34F2O5

>  <MolWeight> (1,870)
452.5312664

>  <Cat> (1,870)
S4851

>  <Name> (1,870)
Tafluprost

>  <Synonyms> (1,870)
AFP-168,MK2452

>  <Target> (1,870)
Prostaglandin Receptor

>  <CAS> (1,870)
209860-87-7

>  <URL> (1,870)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
1871

>  <Formula> (1,871)
C30H50

>  <MolWeight> (1,871)
410.718

>  <Cat> (1,871)
S4862

>  <Name> (1,871)
Squalene

>  <Synonyms> (1,871)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,871)
Fungal

>  <Form> (1,871)
free base

>  <CAS> (1,871)
111-02-4

>  <URL> (1,871)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
1872

>  <Formula> (1,872)
C15H26O

>  <MolWeight> (1,872)
222.36634

>  <Cat> (1,872)
S4941

>  <Name> (1,872)
Farnesol

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
Antibiotics

>  <Form> (1,872)
free base

>  <CAS> (1,872)
4602-84-0

>  <URL> (1,872)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
1873

>  <Formula> (1,873)
C9H18O2

>  <MolWeight> (1,873)
158.23802

>  <Cat> (1,873)
s4949

>  <Name> (1,873)
Nonanoic acid

>  <Synonyms> (1,873)
Pelargonic acid, Nonoic acid

>  <Target> (1,873)
Others

>  <Form> (1,873)
free base

>  <CAS> (1,873)
112-05-0

>  <URL> (1,873)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
1874

>  <Formula> (1,874)
C10H18O

>  <MolWeight> (1,874)
154.24932

>  <Cat> (1,874)
S4957

>  <Name> (1,874)
Linalool

>  <Synonyms> (1,874)
Phantol

>  <Target> (1,874)
NMDAR

>  <Form> (1,874)
free base

>  <CAS> (1,874)
78-70-6

>  <URL> (1,874)
http://selleckchem.com/products/linalool.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,875)
1875

>  <Formula> (1,875)
R

>  <Cat> (1,875)
S4820

>  <Name> (1,875)
Diastase

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
Others

>  <CAS> (1,875)
9000-92-4

>  <URL> (1,875)
http://selleckchem.com/products/diastase.html

$$$$
S4828 Sodium carbonate.cdx
csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,876)
1876

>  <Formula> (1,876)
CNa2O3

>  <MolWeight> (1,876)
105.98844

>  <Cat> (1,876)
S4828

>  <Name> (1,876)
Sodium carbonate

>  <Synonyms> (1,876)
Disodium carbonate, Soda Ash, Carbonic acid disodium salt

>  <Target> (1,876)
Others

>  <CAS> (1,876)
497-19-8

>  <URL> (1,876)
http://selleckchem.com/products/sodium-carbonate.html

$$$$
S4841 Laurocapram.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0060    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1304    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,877)
1877

>  <Formula> (1,877)
C18H35NO

>  <MolWeight> (1,877)
281.4766

>  <Cat> (1,877)
S4841

>  <Name> (1,877)
Laurocapram

>  <Synonyms> (1,877)
N-Dodecylcaprolactam, Azone, N-0252, N-Lauryl caprolactam, Tranzone

>  <Target> (1,877)
Others

>  <Form> (1,877)
free base

>  <CAS> (1,877)
59227-89-3

>  <URL> (1,877)
http://selleckchem.com/products/laurocapram.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/04022413422D

 60 67  0  0  0  0  0  0  0  0999 V2000
    3.6275   13.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   12.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   13.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   11.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   16.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   12.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3039   10.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1138    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554   11.2878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8554   12.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4521   11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
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 11 16  1  0  0  0  0
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 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (1,878)
1878

>  <Formula> (1,878)
C48H48N4O6S2

>  <MolWeight> (1,878)
841.04792

>  <Cat> (1,878)
S5018

>  <Name> (1,878)
Mebhydrolin napadisylate

>  <Synonyms> (1,878)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (1,878)
ADC Cytotoxin,Histamine Receptor

>  <Form> (1,878)
salt

>  <CAS> (1,878)
6153-33-9

>  <URL> (1,878)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/04022413422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
1879

>  <Formula> (1,879)
C25H36ClNO5

>  <MolWeight> (1,879)
466.01004

>  <Cat> (1,879)
S5027

>  <Name> (1,879)
Mebeverine Hydrochloride

>  <Synonyms> (1,879)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (1,879)
Others

>  <Form> (1,879)
hydrochloride

>  <CAS> (1,879)
2753-45-9

>  <URL> (1,879)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
1880

>  <Formula> (1,880)
C8H20NO6P

>  <MolWeight> (1,880)
257.221261

>  <Cat> (1,880)
S4972

>  <Name> (1,880)
Choline Glycerophosphate

>  <Synonyms> (1,880)
Glycerophosphorylcholine

>  <Target> (1,880)
Others

>  <CAS> (1,880)
28319-77-9

>  <URL> (1,880)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5029 Etofylline.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,881)
1881

>  <Formula> (1,881)
C9H12N4O3

>  <MolWeight> (1,881)
224.21658

>  <Cat> (1,881)
S5029

>  <Name> (1,881)
Etofylline

>  <Synonyms> (1,881)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (1,881)
Others

>  <CAS> (1,881)
519-37-9

>  <URL> (1,881)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
1882

>  <Formula> (1,882)
C10H14O3

>  <MolWeight> (1,882)
182.21636

>  <Cat> (1,882)
S5032

>  <Name> (1,882)
Mephenesin

>  <Synonyms> (1,882)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (1,882)
NMDAR

>  <Form> (1,882)
free base

>  <CAS> (1,882)
59-47-2

>  <URL> (1,882)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
1883

>  <Formula> (1,883)
C21H26ClN

>  <MolWeight> (1,883)
327.89084

>  <Cat> (1,883)
S5034

>  <Name> (1,883)
Melitracen hydrochloride

>  <Synonyms> (1,883)
Thymeol hydrochloride

>  <Target> (1,883)
Dopamine Receptor

>  <Form> (1,883)
hydrochloride

>  <CAS> (1,883)
10563-70-9

>  <URL> (1,883)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.0182    1.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6746    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9378    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7573    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    3.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4819    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8539    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    6.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,884)
1884

>  <Formula> (1,884)
C28H47NO4S

>  <MolWeight> (1,884)
493.74208

>  <Cat> (1,884)
S5040

>  <Name> (1,884)
Tiamulin

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
Ribosomal Peptidyl Transferase

>  <Form> (1,884)
free base

>  <CAS> (1,884)
55297-95-5

>  <URL> (1,884)
http://selleckchem.com/products/tiamulin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,885)
1885

>  <Formula> (1,885)
C20H28ClNO4

>  <MolWeight> (1,885)
381.89362

>  <Cat> (1,885)
S5042

>  <Name> (1,885)
Bevantolol hydrochloride

>  <Synonyms> (1,885)
NC-1400 hydrochloride

>  <Target> (1,885)
Adrenergic Receptor

>  <Form> (1,885)
hydrochloride

>  <CAS> (1,885)
42864-78-8

>  <URL> (1,885)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5046 Clonixin.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,886)
1886

>  <Formula> (1,886)
C13H11ClN2O2

>  <MolWeight> (1,886)
262.69164

>  <Cat> (1,886)
S5046

>  <Name> (1,886)
Clonixin

>  <Synonyms> (1,886)
Clonixic acid

>  <Target> (1,886)
Immunology & Inflammation related

>  <Form> (1,886)
free base

>  <CAS> (1,886)
17737-65-4

>  <URL> (1,886)
http://selleckchem.com/products/clonixin.html

$$$$
S5073 Donepezil.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,887)
1887

>  <Formula> (1,887)
C24H29NO3

>  <MolWeight> (1,887)
379.49196

>  <Cat> (1,887)
S5073

>  <Name> (1,887)
Donepezil

>  <Synonyms> (1,887)
Aricept, Donepezilo

>  <Target> (1,887)
AChR

>  <Form> (1,887)
free base

>  <CAS> (1,887)
120014-06-4

>  <URL> (1,887)
http://selleckchem.com/products/donepezil.html

$$$$
S5081 Ceforanide.cdx
csChFnd80/04022413422D

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   11.1994    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  1  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,888)
1888

>  <Formula> (1,888)
C20H21N7O6S2

>  <MolWeight> (1,888)
519.55404

>  <Cat> (1,888)
S5081

>  <Name> (1,888)
Ceforanide

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Bacterial

>  <Form> (1,888)
free base

>  <CAS> (1,888)
60925-61-3

>  <URL> (1,888)
http://selleckchem.com/products/ceforanide.html

$$$$
S5082VitaminK2.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,889)
1889

>  <Formula> (1,889)
C31H40O2

>  <MolWeight> (1,889)
444.6481

>  <Cat> (1,889)
S5082

>  <Name> (1,889)
Vitamin K2

>  <Synonyms> (1,889)
Menaquinone

>  <Target> (1,889)
Vitamin

>  <Form> (1,889)
free base

>  <CAS> (1,889)
863-61-6

>  <URL> (1,889)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04022413422D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
1890

>  <Formula> (1,890)
C20H20N8Na2O5

>  <MolWeight> (1,890)
498.40294

>  <Cat> (1,890)
S5097

>  <Name> (1,890)
Methotrexate disodium

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
Dehydrogenase,DHFR

>  <Form> (1,890)
disodium salt

>  <CAS> (1,890)
7413-34-5

>  <URL> (1,890)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,891)
1891

>  <Formula> (1,891)
C19H23N3O3

>  <MolWeight> (1,891)
341.40422

>  <Cat> (1,891)
S5222

>  <Name> (1,891)
Coluracetam

>  <Synonyms> (1,891)
MKC-231, BCI-540

>  <Target> (1,891)
GluR

>  <Form> (1,891)
free base

>  <CAS> (1,891)
135463-81-9

>  <URL> (1,891)
http://selleckchem.com/products/coluracetam.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,892)
1892

>  <Formula> (1,892)
C20H20FKN6O5

>  <MolWeight> (1,892)
482.5067032

>  <Cat> (1,892)
S5245

>  <Name> (1,892)
Raltegravir potassium

>  <Synonyms> (1,892)
MK-0518 potassium

>  <Target> (1,892)
Integrase

>  <Form> (1,892)
potassium salt

>  <CAS> (1,892)
871038-72-1

>  <URL> (1,892)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,893)
1893

>  <Formula> (1,893)
C12H10O3

>  <MolWeight> (1,893)
202.206

>  <Cat> (1,893)
S5302

>  <Name> (1,893)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (1,893)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (1,893)
NMDAR

>  <Form> (1,893)
free base

>  <CAS> (1,893)
2471-70-7

>  <URL> (1,893)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,894)
1894

>  <Formula> (1,894)
C50H67N7O8

>  <MolWeight> (1,894)
894.10908

>  <Cat> (1,894)
S5403

>  <Name> (1,894)
Ombitasvir (ABT-267)

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
HCV Protease

>  <Form> (1,894)
free base

>  <CAS> (1,894)
1258226-87-7

>  <URL> (1,894)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04022413422D

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 52 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54  1  1  0  0  0  0
 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,895)
1895

>  <Formula> (1,895)
C40H43N7O7S

>  <MolWeight> (1,895)
765.87712

>  <Cat> (1,895)
S5404

>  <Name> (1,895)
Paritaprevir (ABT-450)

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
HCV Protease

>  <Form> (1,895)
free base

>  <CAS> (1,895)
1216941-48-8

>  <URL> (1,895)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,896)
1896

>  <Formula> (1,896)
C8H12N2O3S

>  <MolWeight> (1,896)
216.25748

>  <Cat> (1,896)
S5035

>  <Name> (1,896)
6-Aminopenicillanic acid

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
Antibiotics

>  <Form> (1,896)
free base

>  <CAS> (1,896)
551-16-6

>  <URL> (1,896)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,897)
1897

>  <Formula> (1,897)
C14H14N2O4S

>  <MolWeight> (1,897)
306.33696

>  <Cat> (1,897)
S5037

>  <Name> (1,897)
Phenazine methosulfate

>  <Synonyms> (1,897)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (1,897)
Others

>  <Form> (1,897)
methosulfate

>  <CAS> (1,897)
299-11-6

>  <URL> (1,897)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,898)
1898

>  <Formula> (1,898)
C3H5Na2O4P

>  <MolWeight> (1,898)
182.022701

>  <Cat> (1,898)
S5048

>  <Name> (1,898)
Fosfomycin Disodium

>  <Synonyms> (1,898)
Phosphonemycin Disodium

>  <Target> (1,898)
Antibiotics,Bacterial

>  <Form> (1,898)
sodium

>  <CAS> (1,898)
26016-99-9

>  <URL> (1,898)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,899)
1899

>  <Formula> (1,899)
C14H17N5O3

>  <MolWeight> (1,899)
303.31648

>  <Cat> (1,899)
S5051

>  <Name> (1,899)
Pipemidic acid

>  <Synonyms> (1,899)
Acido pipemidico

>  <Target> (1,899)
Antibiotics,Bacterial

>  <Form> (1,899)
free base

>  <CAS> (1,899)
51940-44-4

>  <URL> (1,899)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
1900

>  <Formula> (1,900)
C14H14Cl2N2O

>  <MolWeight> (1,900)
297.17976

>  <Cat> (1,900)
S5053

>  <Name> (1,900)
Imazalil

>  <Synonyms> (1,900)
Enilconazole, Chloramizole

>  <Target> (1,900)
Others

>  <Form> (1,900)
free base

>  <CAS> (1,900)
35554-44-0

>  <URL> (1,900)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/04022413422D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,901)
1901

>  <Formula> (1,901)
C24H45NO8

>  <MolWeight> (1,901)
475.616

>  <Cat> (1,901)
S5056

>  <Name> (1,901)
Dinoprost tromethamine

>  <Synonyms> (1,901)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (1,901)
Prostaglandin Receptor

>  <Form> (1,901)
tromethamine

>  <CAS> (1,901)
38562-01-5

>  <URL> (1,901)
https://www.selleckchem.com/products/dinoprost-tromethamine.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    7.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    5.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,902)
1902

>  <Formula> (1,902)
C19H28N4O6S2

>  <MolWeight> (1,902)
472.57882

>  <Cat> (1,902)
S4880

>  <Name> (1,902)
Cefathiamidine

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
Bacterial

>  <Form> (1,902)
free base

>  <CAS> (1,902)
33075-00-2

>  <URL> (1,902)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    4.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    5.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2011    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2097    2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    6.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    6.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,903)
1903

>  <Formula> (1,903)
C23H31ClN4O2S

>  <MolWeight> (1,903)
463.03584

>  <Cat> (1,903)
S4889

>  <Name> (1,903)
Perospirone hydrochloride

>  <Synonyms> (1,903)
SM-9018 hydrochloride

>  <Target> (1,903)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,903)
hydrochloride

>  <CAS> (1,903)
129273-38-7

>  <URL> (1,903)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S4890 Bifendate.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,904)
1904

>  <Formula> (1,904)
C20H18O10

>  <MolWeight> (1,904)
418.35092

>  <Cat> (1,904)
S4890

>  <Name> (1,904)
Bifendate

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
Reverse Transcriptase

>  <Form> (1,904)
free base

>  <CAS> (1,904)
73536-69-3

>  <URL> (1,904)
http://selleckchem.com/products/bifendate.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
1905

>  <Formula> (1,905)
C13H18N2O6

>  <MolWeight> (1,905)
298.29182

>  <Cat> (1,905)
S5060

>  <Name> (1,905)
Metadoxine

>  <Synonyms> (1,905)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (1,905)
5-HT Receptor

>  <Form> (1,905)
salt

>  <CAS> (1,905)
74536-44-0

>  <URL> (1,905)
http://selleckchem.com/products/metadoxine.html

$$$$
S5224 Adrafinil.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6351    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4170    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,906)
1906

>  <Formula> (1,906)
C15H15NO3S

>  <MolWeight> (1,906)
289.3495

>  <Cat> (1,906)
S5224

>  <Name> (1,906)
Adrafinil

>  <Synonyms> (1,906)
benzhydrylsulfinylacetohydroxamic acid, adrafinyl, CRL-40028

>  <Target> (1,906)
Others

>  <Form> (1,906)
free base

>  <CAS> (1,906)
63547-13-7

>  <URL> (1,906)
http://selleckchem.com/products/adrafinil.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/04022413422D

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.3290    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271    7.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1271    6.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9105    8.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381    8.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271   10.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3290   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    5.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7519    7.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6427   12.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9105   14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1271    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0094    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    8.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   10.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    9.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1651    7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    9.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    7.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    4.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   10.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   10.6230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 52  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 53  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
1907

>  <Formula> (1,907)
C38H68N2O13S

>  <MolWeight> (1,907)
793.01712

>  <Cat> (1,907)
S5227

>  <Name> (1,907)
Erythromycin thiocyanate

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
Antibiotics,Bacterial

>  <Form> (1,907)
thiocyanate

>  <CAS> (1,907)
7704-67-8

>  <URL> (1,907)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    7.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    8.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,908)
1908

>  <Formula> (1,908)
C9H15N5O4S

>  <MolWeight> (1,908)
289.3115

>  <Cat> (1,908)
S5228

>  <Name> (1,908)
Minoxidil sulphate

>  <Synonyms> (1,908)
U-58838

>  <Target> (1,908)
Others

>  <Form> (1,908)
free base

>  <CAS> (1,908)
83701-22-8

>  <URL> (1,908)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
1909

>  <Formula> (1,909)
C6H8N2O8

>  <MolWeight> (1,909)
236.13632

>  <Cat> (1,909)
S5229

>  <Name> (1,909)
Isosorbide dinitrate

>  <Synonyms> (1,909)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,909)
Guanylate Cyclase,NOS

>  <Form> (1,909)
free base

>  <CAS> (1,909)
87-33-2

>  <URL> (1,909)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5273 Canrenone.cdx
csChFnd80/04022413422D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,910)
1910

>  <Formula> (1,910)
C22H28O3

>  <MolWeight> (1,910)
340.45592

>  <Cat> (1,910)
S5273

>  <Name> (1,910)
Canrenone

>  <Synonyms> (1,910)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (1,910)
Mineralocorticoid Receptor

>  <Form> (1,910)
free base

>  <CAS> (1,910)
976-71-6

>  <URL> (1,910)
http://selleckchem.com/products/canrenone.html

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (1,911)
1911

>  <Formula> (1,911)
C12H26O12

>  <MolWeight> (1,911)
362.32764

>  <Cat> (1,911)
S5282

>  <Name> (1,911)
Lactitol monohydrate

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Others

>  <Form> (1,911)
hydrate

>  <CAS> (1,911)
81025-04-9

>  <URL> (1,911)
http://selleckchem.com/products/lactitol-monohydrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,912)
1912

>  <Formula> (1,912)
C10H16N5O8P

>  <MolWeight> (1,912)
365.236501

>  <Cat> (1,912)
S5284

>  <Name> (1,912)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,912)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,912)
AMPK

>  <Form> (1,912)
hydrate

>  <CAS> (1,912)
18422-05-4

>  <URL> (1,912)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
1913

>  <Formula> (1,913)
C8H10NO6P

>  <MolWeight> (1,913)
247.141861

>  <Cat> (1,913)
S5311

>  <Name> (1,913)
Pyridoxal phosphate

>  <Synonyms> (1,913)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (1,913)
Vitamin

>  <Form> (1,913)
free base

>  <CAS> (1,913)
54-47-7

>  <URL> (1,913)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
1914

>  <Formula> (1,914)
C26H27N3O5S

>  <MolWeight> (1,914)
493.57468

>  <Cat> (1,914)
S5402

>  <Name> (1,914)
Dasabuvir (ABT-333)

>  <Synonyms> (1,914)
N/A

>  <Target> (1,914)
HCV Protease

>  <Form> (1,914)
free base

>  <CAS> (1,914)
1132935-63-7

>  <URL> (1,914)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,915)
1915

>  <Formula> (1,915)
C8H12BrNO3

>  <MolWeight> (1,915)
250.08978

>  <Cat> (1,915)
S5324

>  <Name> (1,915)
Oxidopamine hydrobromide

>  <Synonyms> (1,915)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (1,915)
Dopamine Receptor

>  <Form> (1,915)
hydrobromide

>  <CAS> (1,915)
636-00-0

>  <URL> (1,915)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,916)
1916

>  <Formula> (1,916)
C21H29ClN2O5

>  <MolWeight> (1,916)
424.91836

>  <Cat> (1,916)
S5483

>  <Name> (1,916)
Tribenzagan Hydrochloride

>  <Synonyms> (1,916)
Trimethobenzamide Hydrochloride

>  <Target> (1,916)
Others

>  <Form> (1,916)
hydrochloride

>  <CAS> (1,916)
554-92-7

>  <URL> (1,916)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,917)
1917

>  <Formula> (1,917)
C12H22ClN

>  <MolWeight> (1,917)
215.76278

>  <Cat> (1,917)
S5484

>  <Name> (1,917)
Rimantadine Hydrochloride

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
DNA/RNA Synthesis

>  <Form> (1,917)
hydrochloride

>  <CAS> (1,917)
1501-84-4

>  <URL> (1,917)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,918)
1918

>  <Formula> (1,918)
C14H18N6O

>  <MolWeight> (1,918)
286.33232

>  <Cat> (1,918)
S5215

>  <Name> (1,918)
Abacavir (1592U89)

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Reverse Transcriptase

>  <Form> (1,918)
free base

>  <CAS> (1,918)
136470-78-5

>  <URL> (1,918)
http://selleckchem.com/products/abacavir.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,919)
1919

>  <Formula> (1,919)
C13H11N2NaO2

>  <MolWeight> (1,919)
250.22841

>  <Cat> (1,919)
S5252

>  <Name> (1,919)
Ozagrel sodium

>  <Synonyms> (1,919)
KCT-0809, Cataclot, Xanbo

>  <Target> (1,919)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (1,919)
sodium

>  <CAS> (1,919)
189224-26-8

>  <URL> (1,919)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,920)
1920

>  <Formula> (1,920)
C23H29ClFN3O4

>  <MolWeight> (1,920)
465.9454632

>  <Cat> (1,920)
S5253

>  <Name> (1,920)
Cisapride (R 51619)

>  <Synonyms> (1,920)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (1,920)
5-HT Receptor

>  <CAS> (1,920)
81098-60-4

>  <URL> (1,920)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,921)
1921

>  <Formula> (1,921)
C24H30N2O2

>  <MolWeight> (1,921)
378.5072

>  <Cat> (1,921)
S5257

>  <Name> (1,921)
Doxapram

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Potassium Channel

>  <Form> (1,921)
free base

>  <CAS> (1,921)
309-29-5

>  <URL> (1,921)
http://selleckchem.com/products/doxapram.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.0124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,922)
1922

>  <Formula> (1,922)
C21H29N3O

>  <MolWeight> (1,922)
339.47446

>  <Cat> (1,922)
S5490

>  <Name> (1,922)
Disopyramide

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Sodium Channel

>  <CAS> (1,922)
3737-09-5

>  <URL> (1,922)
http://selleckchem.com/products/disopyramide.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,923)
1923

>  <Formula> (1,923)
C22H25Cl2FN4O3

>  <MolWeight> (1,923)
483.3633032

>  <Cat> (1,923)
S5098

>  <Name> (1,923)
Gefitinib hydrochloride

>  <Synonyms> (1,923)
ZD1839 hydrochloride

>  <Target> (1,923)
EGFR

>  <Form> (1,923)
hydrochloride

>  <CAS> (1,923)
184475-55-6

>  <URL> (1,923)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,924)
1924

>  <Formula> (1,924)
C26H33NO2

>  <MolWeight> (1,924)
391.54572

>  <Cat> (1,924)
S5233

>  <Name> (1,924)
Fenretinide (NSC 374551)

>  <Synonyms> (1,924)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,924)
Retinoid Receptor

>  <Form> (1,924)
free base

>  <CAS> (1,924)
65646-68-6

>  <URL> (1,924)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,925)
1925

>  <Formula> (1,925)
C12H15N5O3

>  <MolWeight> (1,925)
277.2792

>  <Cat> (1,925)
S5246

>  <Name> (1,925)
Entecavir

>  <Synonyms> (1,925)
BMS200475,SQ34676

>  <Target> (1,925)
Reverse Transcriptase

>  <Form> (1,925)
free base

>  <CAS> (1,925)
142217-69-4

>  <URL> (1,925)
https://www.selleckchem.com/products/s5246-entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,926)
1926

>  <Formula> (1,926)
C27H37N3O7S

>  <MolWeight> (1,926)
547.66358

>  <Cat> (1,926)
S5250

>  <Name> (1,926)
Darunavir

>  <Synonyms> (1,926)
TMC114,DRV

>  <Target> (1,926)
COVID-19,HIV Protease

>  <Form> (1,926)
free base

>  <CAS> (1,926)
206361-99-1

>  <URL> (1,926)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4275    6.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    7.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    8.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    8.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    7.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    9.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    0.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,927)
1927

>  <Formula> (1,927)
C18H18F3NO2

>  <MolWeight> (1,927)
337.3362296

>  <Cat> (1,927)
S5261

>  <Name> (1,927)
Ufenamate

>  <Synonyms> (1,927)
Butyl flufenamate, Flufenamic acid butyl ester, Fenazol

>  <Target> (1,927)
Immunology & Inflammation related

>  <Form> (1,927)
free base

>  <CAS> (1,927)
67330-25-0

>  <URL> (1,927)
http://selleckchem.com/products/ufenamate.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,928)
1928

>  <Formula> (1,928)
C23H26ClN

>  <MolWeight> (1,928)
351.91224

>  <Cat> (1,928)
S5279

>  <Name> (1,928)
Fendiline hydrochloride

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Calcium Channel,Ras

>  <Form> (1,928)
hydrochloride

>  <CAS> (1,928)
13636-18-5

>  <URL> (1,928)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,929)
1929

>  <Formula> (1,929)
C21H21FN2O4S

>  <MolWeight> (1,929)
416.4658432

>  <Cat> (1,929)
S5286

>  <Name> (1,929)
Ramatroban

>  <Synonyms> (1,929)
BAY u 3405

>  <Target> (1,929)
Prostaglandin Receptor

>  <Form> (1,929)
free base

>  <CAS> (1,929)
116649-85-5

>  <URL> (1,929)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2910    2.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    5.0607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    2.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    5.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2035    2.9274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    5.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    5.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361    0.8412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    4.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760    1.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9290    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    5.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
1930

>  <Formula> (1,930)
C13H12N8O4S3

>  <MolWeight> (1,930)
440.48058

>  <Cat> (1,930)
S5289

>  <Name> (1,930)
Ceftezole

>  <Synonyms> (1,930)
Celoslin, Falomesin

>  <Target> (1,930)
Bacterial

>  <Form> (1,930)
free base

>  <CAS> (1,930)
26973-24-0

>  <URL> (1,930)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8305    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    4.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    3.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    6.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    7.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,931)
1931

>  <Formula> (1,931)
C12H14N4O2S

>  <MolWeight> (1,931)
278.33016

>  <Cat> (1,931)
S5291

>  <Name> (1,931)
sulfaisodimidine

>  <Synonyms> (1,931)
Sulfamethin, Sulfaisodimidine

>  <Target> (1,931)
Bacterial

>  <Form> (1,931)
free base

>  <CAS> (1,931)
515-64-0

>  <URL> (1,931)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    5.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,932)
1932

>  <Formula> (1,932)
C8H14N4O7

>  <MolWeight> (1,932)
278.21936

>  <Cat> (1,932)
S5292

>  <Name> (1,932)
Diazolidinyl urea

>  <Synonyms> (1,932)
Germall II

>  <Target> (1,932)
Anti-infection

>  <Form> (1,932)
free base

>  <CAS> (1,932)
78491-02-8

>  <URL> (1,932)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
1933

>  <Formula> (1,933)
C9H14Cl2N6O2

>  <MolWeight> (1,933)
309.15246

>  <Cat> (1,933)
S5293

>  <Name> (1,933)
Nimustine Hydrochloride

>  <Synonyms> (1,933)
Nidran hydrochloride

>  <Target> (1,933)
DNA/RNA Synthesis

>  <Form> (1,933)
hydrochloride

>  <CAS> (1,933)
55661-38-6

>  <URL> (1,933)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,934)
1934

>  <Formula> (1,934)
C18H37ClN2O7S

>  <MolWeight> (1,934)
461.01358

>  <Cat> (1,934)
S5295

>  <Name> (1,934)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (1,934)
N/A

>  <Target> (1,934)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (1,934)
hydrochloride, hydrate

>  <CAS> (1,934)
7179-49-9

>  <URL> (1,934)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,935)
1935

>  <Formula> (1,935)
C16H21N3O5S

>  <MolWeight> (1,935)
367.42004

>  <Cat> (1,935)
S5296

>  <Name> (1,935)
Cephradine monohydrate

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Antibiotics,Bacterial

>  <Form> (1,935)
hydrate

>  <CAS> (1,935)
75975-70-1

>  <URL> (1,935)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,936)
1936

>  <Formula> (1,936)
C10H15N5O5

>  <MolWeight> (1,936)
285.2566

>  <Cat> (1,936)
S5297

>  <Name> (1,936)
Vidarabine monohydrate

>  <Synonyms> (1,936)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,936)
DNA/RNA Synthesis

>  <Form> (1,936)
hydrate

>  <CAS> (1,936)
24356-66-9

>  <URL> (1,936)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,937)
1937

>  <Formula> (1,937)
C16H25N3O8S

>  <MolWeight> (1,937)
419.45

>  <Cat> (1,937)
S5298

>  <Name> (1,937)
Amoxicillin trihydrate

>  <Synonyms> (1,937)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (1,937)
Antibiotics,Bacterial

>  <Form> (1,937)
trihydrate

>  <CAS> (1,937)
61336-70-7

>  <URL> (1,937)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/04022413422D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,938)
1938

>  <Formula> (1,938)
C26H25F3N4O7S

>  <MolWeight> (1,938)
594.5595096

>  <Cat> (1,938)
S5299

>  <Name> (1,938)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (1,938)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (1,938)
Antibiotics

>  <Form> (1,938)
4-methylbenzenesulfonate, hy

>  <CAS> (1,938)
1400591-39-0

>  <URL> (1,938)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,939)
1939

>  <Formula> (1,939)
C13H11N8NaO4S3

>  <MolWeight> (1,939)
462.46241

>  <Cat> (1,939)
S5331

>  <Name> (1,939)
Ceftezole sodium

>  <Synonyms> (1,939)
Celoslin sodium, Falomesin sodium

>  <Target> (1,939)
Bacterial

>  <Form> (1,939)
sodium salt

>  <CAS> (1,939)
41136-22-5

>  <URL> (1,939)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,940)
1940

>  <Formula> (1,940)
C16H16N2Na2O7S2

>  <MolWeight> (1,940)
458.41698

>  <Cat> (1,940)
S5333

>  <Name> (1,940)
Sulbenicillin Sodium

>  <Synonyms> (1,940)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (1,940)
Antibiotics

>  <Form> (1,940)
sodium salt

>  <CAS> (1,940)
28002-18-8

>  <URL> (1,940)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5339 4-Allylanisole.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6291    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,941)
1941

>  <Formula> (1,941)
C10H12O

>  <MolWeight> (1,941)
148.20168

>  <Cat> (1,941)
S5339

>  <Name> (1,941)
4-Allylanisole

>  <Synonyms> (1,941)
Estragole, p-Allylanisole, Methyl chavicol

>  <Target> (1,941)
Others

>  <Form> (1,941)
free base

>  <CAS> (1,941)
140-67-0

>  <URL> (1,941)
http://selleckchem.com/products/4-allylanisole.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,942)
1942

>  <Formula> (1,942)
C8H8O4

>  <MolWeight> (1,942)
168.14672

>  <Cat> (1,942)
S5343

>  <Name> (1,942)
Vanillic acid

>  <Synonyms> (1,942)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,942)
NF-¦ÊB

>  <Form> (1,942)
free base

>  <CAS> (1,942)
121-34-6

>  <URL> (1,942)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,943)
1943

>  <Formula> (1,943)
C15H26O

>  <MolWeight> (1,943)
222.36634

>  <Cat> (1,943)
S5345

>  <Name> (1,943)
Nerolidol

>  <Synonyms> (1,943)
Peruviol

>  <Target> (1,943)
Parasite

>  <Form> (1,943)
free base

>  <CAS> (1,943)
7212-44-4

>  <URL> (1,943)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,944)
1944

>  <Formula> (1,944)
C18H36Cl2N2O6S

>  <MolWeight> (1,944)
479.45924

>  <Cat> (1,944)
S5420

>  <Name> (1,944)
Clindamycin alcoholate

>  <Synonyms> (1,944)
N/A

>  <Target> (1,944)
Antibiotics,Bacterial

>  <Form> (1,944)
hydrochloride, monohydrate

>  <CAS> (1,944)
58207-19-5

>  <URL> (1,944)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,945)
1945

>  <Formula> (1,945)
C19H25ClN2O

>  <MolWeight> (1,945)
332.8676

>  <Cat> (1,945)
S5447

>  <Name> (1,945)
Triprolidine Hydrochloride

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
Histamine Receptor

>  <Form> (1,945)
hydrochloride, hydrate

>  <CAS> (1,945)
6138-79-0

>  <URL> (1,945)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,946)
1946

>  <Formula> (1,946)
C20H25Cl2NO

>  <MolWeight> (1,946)
366.3246

>  <Cat> (1,946)
S5479

>  <Name> (1,946)
Cloperastine hydrochloride

>  <Synonyms> (1,946)
HT-11 hydrochloride

>  <Target> (1,946)
Histamine Receptor

>  <Form> (1,946)
hydrochloride

>  <CAS> (1,946)
14984-68-0

>  <URL> (1,946)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,947)
1947

>  <Formula> (1,947)
C16H25ClN2O2

>  <MolWeight> (1,947)
312.8349

>  <Cat> (1,947)
S5481

>  <Name> (1,947)
Molindone hydrochloride

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
Dopamine Receptor

>  <Form> (1,947)
hydrochloride

>  <CAS> (1,947)
15622-65-8

>  <URL> (1,947)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
1948

>  <Formula> (1,948)
C18H15Cl3N2O

>  <MolWeight> (1,948)
381.6835

>  <Cat> (1,948)
S5492

>  <Name> (1,948)
Econazole

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
Bacterial

>  <Form> (1,948)
free base

>  <CAS> (1,948)
27220-47-9

>  <URL> (1,948)
http://selleckchem.com/products/econazole.html

$$$$
S5497 Iopanoic acid.cdx
csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
1949

>  <Formula> (1,949)
C11H12I3NO2

>  <MolWeight> (1,949)
570.93189

>  <Cat> (1,949)
S5497

>  <Name> (1,949)
Iopanoic acid

>  <Synonyms> (1,949)
Acidum iopanoicum, Iodopanoic acid

>  <Target> (1,949)
Others

>  <Form> (1,949)
free base

>  <CAS> (1,949)
96-83-3

>  <URL> (1,949)
http://selleckchem.com/products/iopanoic-acid.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/04022413422D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,950)
1950

>  <Formula> (1,950)
C10H20N2O6S2

>  <MolWeight> (1,950)
328.4056

>  <Cat> (1,950)
S5498

>  <Name> (1,950)
Betahistine mesylate

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Histamine Receptor

>  <Form> (1,950)
dimethanesulfonate

>  <CAS> (1,950)
54856-23-4

>  <URL> (1,950)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/04022413422D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,951)
1951

>  <Formula> (1,951)
C10H17N

>  <MolWeight> (1,951)
151.24868

>  <Cat> (1,951)
S5499

>  <Name> (1,951)
Amantadine

>  <Synonyms> (1,951)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (1,951)
Influenza Virus

>  <Form> (1,951)
free base

>  <CAS> (1,951)
768-94-5

>  <URL> (1,951)
http://selleckchem.com/products/amantadine.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/04022413422D

 42 43  0  0  0  0  0  0  0  0999 V2000
   11.7008    8.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    8.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8599    9.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450   10.7615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   10.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3140   10.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2974    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    7.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085    6.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    6.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   11.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    9.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   11.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   11.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   12.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   10.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    7.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068   10.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937    8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   11.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    1.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  1  0  0  0
  7 21  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,952)
1952

>  <Formula> (1,952)
C29H40N4O7S

>  <MolWeight> (1,952)
588.7155

>  <Cat> (1,952)
S5515

>  <Name> (1,952)
Penicillin G Procaine

>  <Synonyms> (1,952)
Procaine benzylpenicillin,PGP

>  <Target> (1,952)
Antibiotics,Bacterial

>  <Form> (1,952)
salt

>  <CAS> (1,952)
6130-64-9

>  <URL> (1,952)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.4375    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0436    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8665    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0436    7.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2665    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.2730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.2730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,953)
1953

>  <Formula> (1,953)
C23H24Cl2FN3O3

>  <MolWeight> (1,953)
480.3593632

>  <Cat> (1,953)
S8726

>  <Name> (1,953)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (1,953)
N/A

>  <Target> (1,953)
VEGFR

>  <Form> (1,953)
dihydrochloride

>  <CAS> (1,953)
1360460-82-7

>  <URL> (1,953)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,954)
1954

>  <Formula> (1,954)
C6H6O3

>  <MolWeight> (1,954)
126.11004

>  <Cat> (1,954)
S3772

>  <Name> (1,954)
5-Hydroxymethylfurfural

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
Others

>  <Form> (1,954)
free base

>  <CAS> (1,954)
67-47-0

>  <URL> (1,954)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3805 Stevioside.cdx
csChFnd80/04022413422D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   19.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140   20.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    7.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 22  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 34  1  0  0  0  0
 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  6  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 38 45  1  1  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 43 49  1  6  0  0  0
 44 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (1,955)
1955

>  <Formula> (1,955)
C38H60O18

>  <MolWeight> (1,955)
804.8722

>  <Cat> (1,955)
S3805

>  <Name> (1,955)
Stevioside

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
Others

>  <Form> (1,955)
free base

>  <CAS> (1,955)
57817-89-7

>  <URL> (1,955)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
1956

>  <Formula> (1,956)
C14H10O3

>  <MolWeight> (1,956)
226.2274

>  <Cat> (1,956)
S4590

>  <Name> (1,956)
Dithranol

>  <Synonyms> (1,956)
Anthralin, cignoline, 1,8,9-trihydroxyanthracene

>  <Target> (1,956)
Others

>  <Form> (1,956)
free base

>  <CAS> (1,956)
1143-38-0

>  <URL> (1,956)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,957)
1957

>  <Formula> (1,957)
C16H16N3NaO7S2

>  <MolWeight> (1,957)
449.43391

>  <Cat> (1,957)
S4833

>  <Name> (1,957)
Cefoxitin sodium

>  <Synonyms> (1,957)
N/A

>  <Target> (1,957)
Antibiotics,Bacterial

>  <Form> (1,957)
sodium salt

>  <CAS> (1,957)
33564-30-6

>  <URL> (1,957)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
1958

>  <Formula> (1,958)
C18H21N3O3S

>  <MolWeight> (1,958)
359.44264

>  <Cat> (1,958)
S4845

>  <Name> (1,958)
Rabeprazole

>  <Synonyms> (1,958)
LY307640

>  <Target> (1,958)
Proton Pump

>  <Form> (1,958)
free base

>  <CAS> (1,958)
117976-89-3

>  <URL> (1,958)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/04022413422D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,959)
1959

>  <Formula> (1,959)
C17H31N3O8S

>  <MolWeight> (1,959)
437.50834

>  <Cat> (1,959)
S4846

>  <Name> (1,959)
Meropenem Trihydrate

>  <Synonyms> (1,959)
N/A

>  <Target> (1,959)
Bacterial

>  <Form> (1,959)
trihydrate

>  <CAS> (1,959)
119478-56-7

>  <URL> (1,959)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
1960

>  <Formula> (1,960)
C19H16ClFN3NaO5S

>  <MolWeight> (1,960)
475.8536132

>  <Cat> (1,960)
S4850

>  <Name> (1,960)
Flucloxacillin sodium

>  <Synonyms> (1,960)
Floxacillin sodium

>  <Target> (1,960)
Antibiotics,Bacterial

>  <Form> (1,960)
sodium salt

>  <CAS> (1,960)
1847-24-1

>  <URL> (1,960)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
1961

>  <Formula> (1,961)
C20H27NaO5S

>  <MolWeight> (1,961)
402.48015

>  <Cat> (1,961)
S4853

>  <Name> (1,961)
Ecabet sodium

>  <Synonyms> (1,961)
TA-2711, TA-2711E

>  <Target> (1,961)
ROS

>  <Form> (1,961)
sodium salt

>  <CAS> (1,961)
86408-72-2

>  <URL> (1,961)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2826    4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4989    6.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    6.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    2.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9161    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    8.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    8.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    6.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    9.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    5.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   10.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   12.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8872    7.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5 36  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,962)
1962

>  <Formula> (1,962)
C20H26ClN5O7S2

>  <MolWeight> (1,962)
548.03274

>  <Cat> (1,962)
S4865

>  <Name> (1,962)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (1,962)
N/A

>  <Target> (1,962)
Antibiotics

>  <Form> (1,962)
hydrochloride

>  <CAS> (1,962)
111696-23-2

>  <URL> (1,962)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4996 AN-2690.cdx
csChFnd80/04022413422D

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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
1963

>  <Formula> (1,963)
C7H6BFO2

>  <MolWeight> (1,963)
151.9307432

>  <Cat> (1,963)
S4996

>  <Name> (1,963)
Tavaborole (AN-2690)

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
Fungal

>  <Form> (1,963)
free base

>  <CAS> (1,963)
174671-46-6

>  <URL> (1,963)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/04022413422D

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    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,964)
1964

>  <Formula> (1,964)
C24H24F3N5O5S3

>  <MolWeight> (1,964)
615.6680696

>  <Cat> (1,964)
S5069

>  <Name> (1,964)
Dabrafenib Mesylate

>  <Synonyms> (1,964)
GSK2118436 Mesylate

>  <Target> (1,964)
Raf

>  <Form> (1,964)
mesylate

>  <CAS> (1,964)
1195768-06-9

>  <URL> (1,964)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3845    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    7.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    4.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4439    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6183    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8521    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  6  0  0  0
  7  1  2  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,965)
1965

>  <Formula> (1,965)
C18H19NOS

>  <MolWeight> (1,965)
297.41456

>  <Cat> (1,965)
S5071

>  <Name> (1,965)
Duloxetine

>  <Synonyms> (1,965)
LY-248686

>  <Target> (1,965)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,965)
free base

>  <CAS> (1,965)
116539-59-4

>  <URL> (1,965)
http://selleckchem.com/products/duloxetine.html

$$$$
S5320 Octinoxate.cdx
csChFnd80/04022413422D

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    4.8576    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  4  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
1966

>  <Formula> (1,966)
C18H26O3

>  <MolWeight> (1,966)
290.39724

>  <Cat> (1,966)
S5320

>  <Name> (1,966)
Octinoxate

>  <Synonyms> (1,966)
Octyl methoxycinnamate, ethylhexyl methoxycinnamate

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
5466-77-3

>  <URL> (1,966)
http://selleckchem.com/products/octinoxate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5728    5.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
1967

>  <Formula> (1,967)
C15H17NaO3S

>  <MolWeight> (1,967)
300.34845

>  <Cat> (1,967)
S5322

>  <Name> (1,967)
Sodium gualenate

>  <Synonyms> (1,967)
Guaiazulenesulfonate sodium

>  <Target> (1,967)
Immunology & Inflammation related

>  <Form> (1,967)
sodium salt

>  <CAS> (1,967)
6223-35-4

>  <URL> (1,967)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/04022413422D

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    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
1968

>  <Formula> (1,968)
C14H10F3NO5

>  <MolWeight> (1,968)
329.2281096

>  <Cat> (1,968)
S5325

>  <Name> (1,968)
Nitisinone

>  <Synonyms> (1,968)
NTBC, Nitisone, SC0735

>  <Target> (1,968)
Others

>  <Form> (1,968)
free base

>  <CAS> (1,968)
104206-65-7

>  <URL> (1,968)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,969)
1969

>  <Formula> (1,969)
C17H12N2O2

>  <MolWeight> (1,969)
276.28938

>  <Cat> (1,969)
S5327

>  <Name> (1,969)
Meisoindigo

>  <Synonyms> (1,969)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (1,969)
Others

>  <Form> (1,969)
free base

>  <CAS> (1,969)
97207-47-1

>  <URL> (1,969)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/04022413422D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
1970

>  <Formula> (1,970)
C34H56N2O10

>  <MolWeight> (1,970)
652.81584

>  <Cat> (1,970)
S5341

>  <Name> (1,970)
Metroprolol succinate

>  <Synonyms> (1,970)
Metoprolol succinate

>  <Target> (1,970)
Adrenergic Receptor

>  <Form> (1,970)
succinate

>  <CAS> (1,970)
98418-47-4

>  <URL> (1,970)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5155 Raffinose.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    7.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6784    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    9.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    9.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0776    8.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    9.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7244    9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
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  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  1  0  0  0
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 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
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  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1971

>  <Formula> (1,971)
C18H32O16

>  <MolWeight> (1,971)
504.43708

>  <Cat> (1,971)
S5155

>  <Name> (1,971)
Raffinose

>  <Synonyms> (1,971)
Melitose, Melitriose

>  <Target> (1,971)
Others

>  <Form> (1,971)
free base

>  <CAS> (1,971)
512-69-6

>  <URL> (1,971)
http://selleckchem.com/products/raffinose.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/04022413422D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1972

>  <Formula> (1,972)
C33H39N5O7S

>  <MolWeight> (1,972)
649.75706

>  <Cat> (1,972)
S5234

>  <Name> (1,972)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,972)
Intedanib, BIBF 1120

>  <Target> (1,972)
FGFR,PDGFR,VEGFR

>  <Form> (1,972)
ethanesulfonate

>  <CAS> (1,972)
656247-18-6

>  <URL> (1,972)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.9179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2608    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    6.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    4.0206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1973

>  <Formula> (1,973)
C21H30NO5P

>  <MolWeight> (1,973)
407.440361

>  <Cat> (1,973)
S5256

>  <Name> (1,973)
Benproperine phosphate

>  <Synonyms> (1,973)
Blascorid, Pirexyl phosphate

>  <Target> (1,973)
Actin,Microtubule Associated

>  <Form> (1,973)
phosphate

>  <CAS> (1,973)
19428-14-9

>  <URL> (1,973)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/04022413422D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4610    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  5 11  1  0  0  0  0
  2  6  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 39 42  1  0  0  0  0
 35 36  1  0  0  0  0
 31 35  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1974

>  <Formula> (1,974)
C35H43N5O4

>  <MolWeight> (1,974)
597.74702

>  <Cat> (1,974)
S5258

>  <Name> (1,974)
Revefenacin

>  <Synonyms> (1,974)
TD-4208, GSK-1160724

>  <Target> (1,974)
AChR

>  <CAS> (1,974)
864750-70-9

>  <URL> (1,974)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1260    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3569    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1975

>  <Formula> (1,975)
C14H18O3

>  <MolWeight> (1,975)
234.29092

>  <Cat> (1,975)
S5266

>  <Name> (1,975)
Stiripentol

>  <Synonyms> (1,975)
BCX2600

>  <Target> (1,975)
P450 (e.g. CYP17)

>  <CAS> (1,975)
49763-96-4

>  <URL> (1,975)
http://selleckchem.com/products/stiripentol.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1976

>  <Formula> (1,976)
C19H28ClN5

>  <MolWeight> (1,976)
361.91212

>  <Cat> (1,976)
S5281

>  <Name> (1,976)
Dapiprazole Hydrochloride

>  <Synonyms> (1,976)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (1,976)
Adrenergic Receptor

>  <Form> (1,976)
hydrochloride

>  <CAS> (1,976)
72822-13-0

>  <URL> (1,976)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    9.6757    4.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    6.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6781    6.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8857    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    7.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    7.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    7.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    7.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    7.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    6.3146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    0.7958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2685    9.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    2.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    9.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   11.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 23  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
 12  4  1  0  0  0  0
  4 38  1  6  0  0  0
  7  5  1  0  0  0  0
 13  5  2  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 24  7  2  0  0  0  0
  8 11  1  0  0  0  0
 22  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 10  1  0  0  0  0
 25 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 29 13  1  0  0  0  0
 28 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 21  1  0  0  0  0
 33 21  1  0  0  0  0
 30 22  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,977)
1977

>  <Formula> (1,977)
C21H27N5O9S2

>  <MolWeight> (1,977)
557.59718

>  <Cat> (1,977)
S5350

>  <Name> (1,977)
Cefpodoxime proxetil

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Antibiotics,Bacterial

>  <Form> (1,977)
free base

>  <CAS> (1,977)
87239-81-4

>  <URL> (1,977)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/04022413422D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
1978

>  <Formula> (1,978)
C29H35Cl2N6O4P

>  <MolWeight> (1,978)
633.505761

>  <Cat> (1,978)
S5355

>  <Name> (1,978)
Piperaquine phosphate

>  <Synonyms> (1,978)
N/A

>  <Target> (1,978)
Anti-infection

>  <Form> (1,978)
phosphate

>  <CAS> (1,978)
85547-56-4

>  <URL> (1,978)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
1979

>  <Formula> (1,979)
C19H17Cl3N2S

>  <MolWeight> (1,979)
411.77568

>  <Cat> (1,979)
S5359

>  <Name> (1,979)
Butoconazole

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Fungal

>  <Form> (1,979)
free base

>  <CAS> (1,979)
64872-76-0

>  <URL> (1,979)
http://selleckchem.com/products/butoconazole.html

$$$$
S5362 Citicholine.cdx
csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    2.9369    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.8093    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    4.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3876    1.5538    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.6718    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,980)
1980

>  <Formula> (1,980)
C14H26N4O11P2

>  <MolWeight> (1,980)
488.323962

>  <Cat> (1,980)
S5362

>  <Name> (1,980)
Citicoline

>  <Synonyms> (1,980)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (1,980)
Others

>  <Form> (1,980)
inner salt

>  <CAS> (1,980)
987-78-0

>  <URL> (1,980)
https://www.selleckchem.com/products/citicoline.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
1981

>  <Formula> (1,981)
C10H12N2O3

>  <MolWeight> (1,981)
208.21388

>  <Cat> (1,981)
S5363

>  <Name> (1,981)
Pikamilone

>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
Others

>  <Form> (1,981)
free base

>  <CAS> (1,981)
34562-97-5

>  <URL> (1,981)
http://selleckchem.com/products/pikamilone.html

$$$$
S5367 Ethyl Oleate.cdx
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
1982

>  <Formula> (1,982)
C20H38O2

>  <MolWeight> (1,982)
310.51452

>  <Cat> (1,982)
S5367

>  <Name> (1,982)
Ethyl Oleate

>  <Synonyms> (1,982)
Oleic acid ethyl ester

>  <Target> (1,982)
Others

>  <Form> (1,982)
free base

>  <CAS> (1,982)
111-62-6

>  <URL> (1,982)
http://selleckchem.com/products/ethyl-oleate.html

$$$$
S5368 Lactitol.cdx
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8560    3.5102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0684    4.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    2.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0684    5.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6378    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0689    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8538    6.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    5.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2787    7.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    5.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1983

>  <Formula> (1,983)
C12H24O11

>  <MolWeight> (1,983)
344.31236

>  <Cat> (1,983)
S5368

>  <Name> (1,983)
Lactitol

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
Others

>  <Form> (1,983)
free base

>  <CAS> (1,983)
585-86-4

>  <URL> (1,983)
http://selleckchem.com/products/lactitol.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,984)
1984

>  <Formula> (1,984)
C16H22O4

>  <MolWeight> (1,984)
278.34348

>  <Cat> (1,984)
S5377

>  <Name> (1,984)
Dibutyl phthalate

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
Others

>  <Form> (1,984)
free base

>  <CAS> (1,984)
84-74-2

>  <URL> (1,984)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5378 Dimethyl phthalate.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,985)
1985

>  <Formula> (1,985)
C10H10O4

>  <MolWeight> (1,985)
194.184

>  <Cat> (1,985)
S5378

>  <Name> (1,985)
Dimethyl phthalate

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Others

>  <CAS> (1,985)
131-11-3

>  <URL> (1,985)
http://selleckchem.com/products/dimethyl-phthalate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04022413422D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
1986

>  <Formula> (1,986)
C9H12N2Na3O15P3

>  <MolWeight> (1,986)
550.086573

>  <Cat> (1,986)
S5384

>  <Name> (1,986)
UTP Trisodium Salt

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
DNA/RNA Synthesis

>  <Form> (1,986)
Trisodium salt

>  <CAS> (1,986)
19817-92-6

>  <URL> (1,986)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,987)
1987

>  <Formula> (1,987)
C20H27N5O5

>  <MolWeight> (1,987)
417.45888

>  <Cat> (1,987)
S5401

>  <Name> (1,987)
Tegaserod Maleate

>  <Synonyms> (1,987)
HTF-919

>  <Target> (1,987)
5-HT Receptor

>  <Form> (1,987)
maleate

>  <CAS> (1,987)
189188-57-6

>  <URL> (1,987)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5407 Squalane.cdx
csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
   21.8238    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
1988

>  <Formula> (1,988)
C30H62

>  <MolWeight> (1,988)
422.81328

>  <Cat> (1,988)
S5407

>  <Name> (1,988)
Squalane

>  <Synonyms> (1,988)
Perhydrosqualene, Dodecahydrosqualene

>  <Target> (1,988)
Others

>  <Form> (1,988)
free base

>  <CAS> (1,988)
111-01-3

>  <URL> (1,988)
http://selleckchem.com/products/squalane.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,989)
1989

>  <Formula> (1,989)
C15H15Cl2N2NaO8

>  <MolWeight> (1,989)
445.18397

>  <Cat> (1,989)
S5410

>  <Name> (1,989)
Chloramphenicol sodium succinate

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
Antibiotics,Bacterial

>  <Form> (1,989)
sodium salt

>  <CAS> (1,989)
982-57-0

>  <URL> (1,989)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1990

>  <Formula> (1,990)
C10H18O

>  <MolWeight> (1,990)
154.24932

>  <Cat> (1,990)
S5419

>  <Name> (1,990)
1,4-Cineole

>  <Synonyms> (1,990)
Isocineole

>  <Target> (1,990)
TRP Channel

>  <Form> (1,990)
free base

>  <CAS> (1,990)
470-67-7

>  <URL> (1,990)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,991)
1991

>  <Formula> (1,991)
C17H21ClN2S

>  <MolWeight> (1,991)
320.88004

>  <Cat> (1,991)
S5428

>  <Name> (1,991)
Promazine hydrochloride

>  <Synonyms> (1,991)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (1,991)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,991)
hydrochloride

>  <CAS> (1,991)
53-60-1

>  <URL> (1,991)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1992

>  <Formula> (1,992)
C15H25NO3

>  <MolWeight> (1,992)
267.3639

>  <Cat> (1,992)
S5430

>  <Name> (1,992)
Metoprolol

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
Adrenergic Receptor

>  <Form> (1,992)
free base

>  <CAS> (1,992)
51384-51-1

>  <URL> (1,992)
http://selleckchem.com/products/metoprolol.html

$$$$
S5433 Sodium succinate dibasic.cdx
csChFnd80/04022413422D

 10  7  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    3.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.3975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    2.0979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8438    2.0598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4035    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
1993

>  <Formula> (1,993)
C4H4Na2O4

>  <MolWeight> (1,993)
162.0517

>  <Cat> (1,993)
S5433

>  <Name> (1,993)
Sodium succinate

>  <Synonyms> (1,993)
Sodium 3-carboxypropanoate, Disodium butanedioate

>  <Target> (1,993)
Others

>  <Form> (1,993)
disodium salt

>  <CAS> (1,993)
150-90-3

>  <URL> (1,993)
http://selleckchem.com/products/sodium-succinate.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/04022413422D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1994

>  <Formula> (1,994)
C23H36Cl3N3O3

>  <MolWeight> (1,994)
508.90924

>  <Cat> (1,994)
S5435

>  <Name> (1,994)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (1,994)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (1,994)
Others

>  <Form> (1,994)
dihydrochloride, dihydrate

>  <CAS> (1,994)
6151-30-0

>  <URL> (1,994)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,995)
1995

>  <Formula> (1,995)
C20H19NO8S

>  <MolWeight> (1,995)
433.43176

>  <Cat> (1,995)
S5440

>  <Name> (1,995)
Berberine Sulfate

>  <Synonyms> (1,995)
Umbellatine Sulfate

>  <Target> (1,995)
Bacterial

>  <Form> (1,995)
sulfate

>  <CAS> (1,995)
633-66-9

>  <URL> (1,995)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04022413422D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
1996

>  <Formula> (1,996)
C20H14ClNO4

>  <MolWeight> (1,996)
367.78246

>  <Cat> (1,996)
S5452

>  <Name> (1,996)
Sanguinarine chloride

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
phosphatase,ROS

>  <Form> (1,996)
chloride

>  <CAS> (1,996)
5578-73-4

>  <URL> (1,996)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
1997

>  <Formula> (1,997)
C21H20O12

>  <MolWeight> (1,997)
464.3763

>  <Cat> (1,997)
S5453

>  <Name> (1,997)
Hyperoside

>  <Synonyms> (1,997)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,997)
NF-¦ÊB

>  <Form> (1,997)
free base

>  <CAS> (1,997)
482-36-0

>  <URL> (1,997)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/04022413422D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,998)
1998

>  <Formula> (1,998)
C42H68O13

>  <MolWeight> (1,998)
780.98152

>  <Cat> (1,998)
S5454

>  <Name> (1,998)
Saikosaponin D

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
ATPase

>  <Form> (1,998)
free base

>  <CAS> (1,998)
20874-52-6

>  <URL> (1,998)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (1,999)
1999

>  <Formula> (1,999)
C22H26O11

>  <MolWeight> (1,999)
466.43524

>  <Cat> (1,999)
S5457

>  <Name> (1,999)
Curculigoside

>  <Synonyms> (1,999)
Curculigoside A

>  <Target> (1,999)
Immunology & Inflammation related

>  <Form> (1,999)
free base

>  <CAS> (1,999)
85643-19-2

>  <URL> (1,999)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,000)
2000

>  <Formula> (2,000)
C29H36O15

>  <MolWeight> (2,000)
624.58714

>  <Cat> (2,000)
S5458

>  <Name> (2,000)
Verbascoside

>  <Synonyms> (2,000)
Acteoside, Kusaginin

>  <Target> (2,000)
Immunology & Inflammation related

>  <Form> (2,000)
free base

>  <CAS> (2,000)
61276-17-3

>  <URL> (2,000)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,001)
2001

>  <Formula> (2,001)
C15H22O9

>  <MolWeight> (2,001)
346.32978

>  <Cat> (2,001)
S5459

>  <Name> (2,001)
Aucubin

>  <Synonyms> (2,001)
Rhinanthin

>  <Target> (2,001)
Immunology & Inflammation related

>  <Form> (2,001)
free base

>  <CAS> (2,001)
479-98-1

>  <URL> (2,001)
http://selleckchem.com/products/aucubin.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/04022413422D

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    2.4209    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9000    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1086    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5337    2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7403    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,002)
2002

>  <Formula> (2,002)
C27H30O14

>  <MolWeight> (2,002)
578.5187

>  <Cat> (2,002)
S5460

>  <Name> (2,002)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (2,002)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (2,002)
Others

>  <Form> (2,002)
free base

>  <CAS> (2,002)
64820-99-1

>  <URL> (2,002)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    7.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    5.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2882    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
2003

>  <Formula> (2,003)
C21H34ClN3O5S

>  <MolWeight> (2,003)
476.02976

>  <Cat> (2,003)
S5473

>  <Name> (2,003)
Pivmecillinam hydrochloride

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
Antibiotics,Bacterial

>  <Form> (2,003)
hydrochloride

>  <CAS> (2,003)
32887-03-9

>  <URL> (2,003)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
2004

>  <Formula> (2,004)
C22H26BrNO3

>  <MolWeight> (2,004)
432.35074

>  <Cat> (2,004)
S5480

>  <Name> (2,004)
Clidinium Bromide

>  <Synonyms> (2,004)
Ro 2-3773

>  <Target> (2,004)
AChR

>  <Form> (2,004)
bromide

>  <CAS> (2,004)
3485-62-9

>  <URL> (2,004)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
2005

>  <Formula> (2,005)
C18H23ClN2

>  <MolWeight> (2,005)
302.84162

>  <Cat> (2,005)
S5485

>  <Name> (2,005)
Desipramine Hydrochloride

>  <Synonyms> (2,005)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,005)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,005)
hydrochloride

>  <CAS> (2,005)
58-28-6

>  <URL> (2,005)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2006

>  <Formula> (2,006)
C22H29FO4

>  <MolWeight> (2,006)
376.4616632

>  <Cat> (2,006)
S5486

>  <Name> (2,006)
Fluorometholone

>  <Synonyms> (2,006)
Oxylone

>  <Target> (2,006)
Glucocorticoid Receptor

>  <Form> (2,006)
free base

>  <CAS> (2,006)
426-13-1

>  <URL> (2,006)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.1603    2.0488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,007)
2007

>  <Formula> (2,007)
C10H24N4O4S

>  <MolWeight> (2,007)
296.38696

>  <Cat> (2,007)
S5496

>  <Name> (2,007)
Guanethidine Monosulfate

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Adrenergic Receptor

>  <Form> (2,007)
sulfate

>  <CAS> (2,007)
645-43-2

>  <URL> (2,007)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/04022413422D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
2008

>  <Formula> (2,008)
C10H30Cl4N4

>  <MolWeight> (2,008)
348.184

>  <Cat> (2,008)
S5524

>  <Name> (2,008)
Spermine Tetrahydrochloride

>  <Synonyms> (2,008)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (2,008)
Others

>  <Form> (2,008)
tetrahydrochloride

>  <CAS> (2,008)
306-67-2

>  <URL> (2,008)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,009)
2009

>  <Formula> (2,009)
C25H37NO4

>  <MolWeight> (2,009)
415.56558

>  <Cat> (2,009)
S5527

>  <Name> (2,009)
Salmeterol

>  <Synonyms> (2,009)
Astmerole, GR-33343X, SN408D

>  <Target> (2,009)
Adrenergic Receptor

>  <Form> (2,009)
free base

>  <CAS> (2,009)
89365-50-4

>  <URL> (2,009)
http://selleckchem.com/products/salmeterol.html

$$$$
S5528 Acetophenone.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4174    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,010)
2010

>  <Formula> (2,010)
C8H8O

>  <MolWeight> (2,010)
120.14852

>  <Cat> (2,010)
S5528

>  <Name> (2,010)
Acetophenone

>  <Synonyms> (2,010)
Methyl phenyl ketone, Phenylethanone

>  <Target> (2,010)
Others

>  <Form> (2,010)
free base

>  <CAS> (2,010)
98-86-2

>  <URL> (2,010)
http://selleckchem.com/products/acetophenone.html

$$$$
S5530 Geraniol.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,011)
2011

>  <Formula> (2,011)
C10H18O

>  <MolWeight> (2,011)
154.24932

>  <Cat> (2,011)
S5530

>  <Name> (2,011)
Geraniol

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
Others

>  <Form> (2,011)
free base

>  <CAS> (2,011)
106-24-1

>  <URL> (2,011)
http://selleckchem.com/products/geraniol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2012

>  <Formula> (2,012)
C17H20N2O2

>  <MolWeight> (2,012)
284.3529

>  <Cat> (2,012)
S5538

>  <Name> (2,012)
Tropisetron

>  <Synonyms> (2,012)
ICS 205-930

>  <Target> (2,012)
5-HT Receptor,AChR

>  <Form> (2,012)
free base

>  <CAS> (2,012)
89565-68-4

>  <URL> (2,012)
http://selleckchem.com/products/tropisetron.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2013

>  <Formula> (2,013)
C5H7N3O2

>  <MolWeight> (2,013)
141.12798

>  <Cat> (2,013)
S5541

>  <Name> (2,013)
Dimetridazole

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (2,013)
free base

>  <CAS> (2,013)
551-92-8

>  <URL> (2,013)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2014

>  <Formula> (2,014)
C12H10N2O

>  <MolWeight> (2,014)
198.2206

>  <Cat> (2,014)
S5543

>  <Name> (2,014)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (2,014)
Phenanthroline monohydrate

>  <Target> (2,014)
MMP

>  <Form> (2,014)
hydrate

>  <CAS> (2,014)
5144-89-8

>  <URL> (2,014)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2015

>  <Formula> (2,015)
C5H10O5

>  <MolWeight> (2,015)
150.1299

>  <Cat> (2,015)
S5544

>  <Name> (2,015)
D-Ribose

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
Others

>  <Form> (2,015)
free base

>  <CAS> (2,015)
50-69-1

>  <URL> (2,015)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,016)
2016

>  <Formula> (2,016)
C3H7NO3

>  <MolWeight> (2,016)
105.09258

>  <Cat> (2,016)
S5545

>  <Name> (2,016)
DL-Serine

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
PKM

>  <CAS> (2,016)
302-84-1

>  <URL> (2,016)
http://selleckchem.com/products/dl-serine.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,017)
2017

>  <Formula> (2,017)
C6H14N4O2

>  <MolWeight> (2,017)
174.20096

>  <Cat> (2,017)
S5549

>  <Name> (2,017)
DL-Arginine

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Others

>  <Form> (2,017)
free base

>  <CAS> (2,017)
7200-25-1

>  <URL> (2,017)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,018)
2018

>  <Formula> (2,018)
C24H26N4O5S

>  <MolWeight> (2,018)
482.55204

>  <Cat> (2,018)
S5552

>  <Name> (2,018)
Amenamevir

>  <Synonyms> (2,018)
ASP2151

>  <Target> (2,018)
DNA/RNA Synthesis

>  <Form> (2,018)
free base

>  <CAS> (2,018)
841301-32-4

>  <URL> (2,018)
http://selleckchem.com/products/amenamevir.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3447    1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,019)
2019

>  <Formula> (2,019)
C14H26ClN3O9

>  <MolWeight> (2,019)
415.82394

>  <Cat> (2,019)
S5553

>  <Name> (2,019)
Kasugamycin hydrochloride

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
Antineoplastic and Immunosuppressive Antibiotics,Fungal,Selection Antibiotics for Transfected Cell

>  <Form> (2,019)
hydrochloride

>  <CAS> (2,019)
19408-46-9

>  <URL> (2,019)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/04022413422D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (2,020)
2020

>  <Formula> (2,020)
C49H76O20

>  <MolWeight> (2,020)
985.11574

>  <Cat> (2,020)
S5554

>  <Name> (2,020)
Lanatoside C

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (2,020)
free base

>  <CAS> (2,020)
17575-22-3

>  <URL> (2,020)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5555 Pamabrom.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6342    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706    3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    3.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.7826    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4228    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    4.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228    1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8477    2.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2021

>  <Formula> (2,021)
C11H18BrN5O3

>  <MolWeight> (2,021)
348.19632

>  <Cat> (2,021)
S5555

>  <Name> (2,021)
Pamabrom

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
Others

>  <Form> (2,021)
salt

>  <CAS> (2,021)
606-04-2

>  <URL> (2,021)
http://selleckchem.com/products/pamabrom.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/04022413422D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2022

>  <Formula> (2,022)
C15H38N2O9S

>  <MolWeight> (2,022)
422.53522

>  <Cat> (2,022)
S5556

>  <Name> (2,022)
(-)-Sparteine Sulfate

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
Sodium Channel

>  <Form> (2,022)
sulfate pentahydrate

>  <CAS> (2,022)
6160-12-9

>  <URL> (2,022)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/04022413422D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2023

>  <Formula> (2,023)
C9H16NNaO5

>  <MolWeight> (2,023)
241.21681

>  <Cat> (2,023)
S5558

>  <Name> (2,023)
D-Pantothenate Sodium

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
Vitamin

>  <Form> (2,023)
sodium salt

>  <CAS> (2,023)
867-81-2

>  <URL> (2,023)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5562 2-Hydroxybenzyl alcohol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6364    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,024)
2024

>  <Formula> (2,024)
C7H8O2

>  <MolWeight> (2,024)
124.13722

>  <Cat> (2,024)
S5562

>  <Name> (2,024)
2-Hydroxybenzyl alcohol

>  <Synonyms> (2,024)
Salicain, Diathesin, Saligenin, Saligenol, o-Methylolphenol, ¦Á,2-Toluenediol

>  <Target> (2,024)
Others

>  <Form> (2,024)
free base

>  <CAS> (2,024)
90-01-7

>  <URL> (2,024)
http://selleckchem.com/products/2-hydroxybenzyl-alcohol.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
2025

>  <Formula> (2,025)
C24H35ClO9

>  <MolWeight> (2,025)
502.9823

>  <Cat> (2,025)
S5566

>  <Name> (2,025)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
SGLT

>  <Form> (2,025)
monohydrate

>  <CAS> (2,025)
960404-48-2

>  <URL> (2,025)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,026)
2026

>  <Formula> (2,026)
C6H9NO3

>  <MolWeight> (2,026)
143.14056

>  <Cat> (2,026)
S5567

>  <Name> (2,026)
Trimethadione

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
Calcium Channel

>  <CAS> (2,026)
127-48-0

>  <URL> (2,026)
http://selleckchem.com/products/trimethadione.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
2027

>  <Formula> (2,027)
C4H8N2O3

>  <MolWeight> (2,027)
132.11792

>  <Cat> (2,027)
S5571

>  <Name> (2,027)
L-Asparagine

>  <Synonyms> (2,027)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (2,027)
Others

>  <Form> (2,027)
free base

>  <CAS> (2,027)
70-47-3

>  <URL> (2,027)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/04022413422D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   10.7187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   10.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1250    7.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    7.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    5.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5399    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2243    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    4.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6700    5.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4553    6.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127    7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928    6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    5.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    4.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959   11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989    9.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
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 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
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  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
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 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
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 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
2028

>  <Formula> (2,028)
C46H83N2O17P

>  <MolWeight> (2,028)
967.128181

>  <Cat> (2,028)
S5573

>  <Name> (2,028)
Tilmicosin phosphate

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Antibiotics

>  <Form> (2,028)
phosphate

>  <CAS> (2,028)
137330-13-3

>  <URL> (2,028)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,029)
2029

>  <Formula> (2,029)
R

>  <Cat> (2,029)
S5580

>  <Name> (2,029)
Arabic gum

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Others

>  <CAS> (2,029)
9000-01-5

>  <URL> (2,029)
http://selleckchem.com/products/arabic-gum.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,030)
2030

>  <Formula> (2,030)
C9H14ClN3O5

>  <MolWeight> (2,030)
279.67756

>  <Cat> (2,030)
S5582

>  <Name> (2,030)
Cytarabine hydrochloride

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
DNA/RNA Synthesis

>  <Form> (2,030)
hydrochloride

>  <CAS> (2,030)
69-74-9

>  <URL> (2,030)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,031)
2031

>  <Formula> (2,031)
C11H12O2

>  <MolWeight> (2,031)
176.21178

>  <Cat> (2,031)
S5583

>  <Name> (2,031)
Cinnamyl acetate

>  <Synonyms> (2,031)
3-Phenylallyl acetate

>  <Target> (2,031)
Others

>  <Form> (2,031)
free base

>  <CAS> (2,031)
103-54-8

>  <URL> (2,031)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5585 Citronellal.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
2032

>  <Formula> (2,032)
C10H18O

>  <MolWeight> (2,032)
154.24932

>  <Cat> (2,032)
S5585

>  <Name> (2,032)
Citronellal

>  <Synonyms> (2,032)
Rhodinal; 2,3-Dihydrocitral

>  <Target> (2,032)
Others

>  <Form> (2,032)
free base

>  <CAS> (2,032)
106-23-0

>  <URL> (2,032)
https://www.selleckchem.com/products/citronellal-rhodinal.html

$$$$
S5588 Creatine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,033)
2033

>  <Formula> (2,033)
C4H9N3O2

>  <MolWeight> (2,033)
131.13316

>  <Cat> (2,033)
S5588

>  <Name> (2,033)
Creatine

>  <Synonyms> (2,033)
Methylguanidoacetic acid

>  <Target> (2,033)
IFN,JAK

>  <Form> (2,033)
free base

>  <CAS> (2,033)
57-00-1

>  <URL> (2,033)
http://selleckchem.com/products/creatine.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
2034

>  <Formula> (2,034)
C10H18O

>  <MolWeight> (2,034)
154.24932

>  <Cat> (2,034)
S5594

>  <Name> (2,034)
¦Á-Terpineol

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Prostaglandin Receptor

>  <Form> (2,034)
free base

>  <CAS> (2,034)
10482-56-1

>  <URL> (2,034)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/04022413422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,035)
2035

>  <Formula> (2,035)
C10H16

>  <MolWeight> (2,035)
136.23404

>  <Cat> (2,035)
S5596

>  <Name> (2,035)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
GABA Receptor

>  <Form> (2,035)
free base

>  <CAS> (2,035)
7785-26-4

>  <URL> (2,035)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5597 (1R)-(-)-Menthyl acetate.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8633    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4421    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 12  1  6  0  0  0
  5  4  1  1  0  0  0
M  END
>  <Mol_ID> (2,036)
2036

>  <Formula> (2,036)
C12H22O2

>  <MolWeight> (2,036)
198.30188

>  <Cat> (2,036)
S5597

>  <Name> (2,036)
(1R)-(-)-Menthyl acetate

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
Others

>  <Form> (2,036)
free base

>  <CAS> (2,036)
2623-23-6

>  <URL> (2,036)
https://www.selleckchem.com/products/1r-menthyl-acetate.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
2037

>  <Formula> (2,037)
C24H39NaO5

>  <MolWeight> (2,037)
430.55323

>  <Cat> (2,037)
S5599

>  <Name> (2,037)
Sodium cholate

>  <Synonyms> (2,037)
N/A

>  <Target> (2,037)
Others

>  <Form> (2,037)
sodium salt

>  <CAS> (2,037)
361-09-1

>  <URL> (2,037)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.3982    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    3.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0670    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9721    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    5.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 13  1  0  0  0  0
  1 11  1  0  0  0  0
 13  2  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  5  1  0  0  0  0
  8  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  6  1  1  0  0  0
 11 12  1  6  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  6  0  0  0
M  END
>  <Mol_ID> (2,038)
2038

>  <Formula> (2,038)
C15H24

>  <MolWeight> (2,038)
204.35106

>  <Cat> (2,038)
S5614

>  <Name> (2,038)
(+)-Longifolene

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Others

>  <Form> (2,038)
free base

>  <CAS> (2,038)
475-20-7

>  <URL> (2,038)
http://selleckchem.com/products/longifolene.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,039)
2039

>  <Formula> (2,039)
C9H9NO3

>  <MolWeight> (2,039)
179.17266

>  <Cat> (2,039)
S5618

>  <Name> (2,039)
Hippuric acid

>  <Synonyms> (2,039)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (2,039)
Others

>  <Form> (2,039)
free base

>  <CAS> (2,039)
495-69-2

>  <URL> (2,039)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S5628 L-Valine.cdx
csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
2040

>  <Formula> (2,040)
C5H11NO2

>  <MolWeight> (2,040)
117.14634

>  <Cat> (2,040)
S5628

>  <Name> (2,040)
L-Valine

>  <Synonyms> (2,040)
N/A

>  <Target> (2,040)
Others

>  <Form> (2,040)
free base

>  <CAS> (2,040)
72-18-4

>  <URL> (2,040)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2041

>  <Formula> (2,041)
C5H9NO2

>  <MolWeight> (2,041)
115.13046

>  <Cat> (2,041)
S5629

>  <Name> (2,041)
L-Proline

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Others

>  <Form> (2,041)
free base

>  <CAS> (2,041)
147-85-3

>  <URL> (2,041)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2042

>  <Formula> (2,042)
C6H14N2O2

>  <MolWeight> (2,042)
146.18756

>  <Cat> (2,042)
S5630

>  <Name> (2,042)
L-lysine

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
Others

>  <Form> (2,042)
free base

>  <CAS> (2,042)
56-87-1

>  <URL> (2,042)
http://selleckchem.com/products/l-lysine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2043

>  <Formula> (2,043)
C3H7NO2

>  <MolWeight> (2,043)
89.09318

>  <Cat> (2,043)
S5631

>  <Name> (2,043)
L-Alanine

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
Others

>  <Form> (2,043)
free base

>  <CAS> (2,043)
56-41-7

>  <URL> (2,043)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2044

>  <Formula> (2,044)
C4H7NO4

>  <MolWeight> (2,044)
133.10268

>  <Cat> (2,044)
S5632

>  <Name> (2,044)
L-aspartic Acid

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Others

>  <Form> (2,044)
free base

>  <CAS> (2,044)
56-84-8

>  <URL> (2,044)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2045

>  <Formula> (2,045)
C5H11NO2S

>  <MolWeight> (2,045)
149.21134

>  <Cat> (2,045)
S5633

>  <Name> (2,045)
L-methionine

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Others

>  <Form> (2,045)
free base

>  <CAS> (2,045)
63-68-3

>  <URL> (2,045)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2046

>  <Formula> (2,046)
C6H14N4O2

>  <MolWeight> (2,046)
174.20096

>  <Cat> (2,046)
S5634

>  <Name> (2,046)
L-arginine

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
Others

>  <Form> (2,046)
free base

>  <CAS> (2,046)
74-79-3

>  <URL> (2,046)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,047)
2047

>  <Formula> (2,047)
C3H7NO2S

>  <MolWeight> (2,047)
121.15818

>  <Cat> (2,047)
S5635

>  <Name> (2,047)
L-cysteine

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Others

>  <Form> (2,047)
free base

>  <CAS> (2,047)
52-90-4

>  <URL> (2,047)
http://selleckchem.com/products/l-cysteine.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
2048

>  <Formula> (2,048)
C17H27NO3

>  <MolWeight> (2,048)
293.40118

>  <Cat> (2,048)
S3935

>  <Name> (2,048)
Nonivamide

>  <Synonyms> (2,048)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (2,048)
TRP Channel

>  <Form> (2,048)
free base

>  <CAS> (2,048)
2444-46-4

>  <URL> (2,048)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.1480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.5486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,049)
2049

>  <Formula> (2,049)
C10H11N3O5S

>  <MolWeight> (2,049)
285.27644

>  <Cat> (2,049)
S3966

>  <Name> (2,049)
Nifuratel

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Fungal

>  <Form> (2,049)
free base

>  <CAS> (2,049)
4936-47-4

>  <URL> (2,049)
https://www.selleckchem.com/products/nifuratel.html

$$$$
S5102 Stachyose.cdx
csChFnd80/04022413422D

 49 48  0  0  0  0  0  0  0  0999 V2000
   19.3021    6.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6377    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5894    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6377    8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2000    8.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788    4.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8236    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7693    9.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7733   10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    2.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8799    4.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5332    4.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0673    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5332    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1681    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    1.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1681    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2616    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,050)
2050

>  <Formula> (2,050)
C24H50O25

>  <MolWeight> (2,050)
738.6388

>  <Cat> (2,050)
S5102

>  <Name> (2,050)
Stachyose

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
Others

>  <Form> (2,050)
free base

>  <CAS> (2,050)
10094-58-3

>  <URL> (2,050)
https://www.selleckchem.com/products/stachyose.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/04022413422D

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 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,051)
2051

>  <Formula> (2,051)
C28H23ClF3N7O

>  <MolWeight> (2,051)
565.9767296

>  <Cat> (2,051)
S5205

>  <Name> (2,051)
Nilotinib hydrochloride

>  <Synonyms> (2,051)
AMN-107 HCl

>  <Target> (2,051)
Bcr-Abl

>  <Form> (2,051)
hydrochloride

>  <CAS> (2,051)
923288-95-3

>  <URL> (2,051)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/04022413422D

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    0.0000    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,052)
2052

>  <Formula> (2,052)
C20H24FNO6S

>  <MolWeight> (2,052)
425.4710632

>  <Cat> (2,052)
S5239

>  <Name> (2,052)
Paroxetine mesylate

>  <Synonyms> (2,052)
BRL-29060A mesylate,FG-7051 mesylate

>  <Target> (2,052)
Serotonin Transporter

>  <Form> (2,052)
Mesylate

>  <CAS> (2,052)
217797-14-3

>  <URL> (2,052)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,053)
2053

>  <Formula> (2,053)
C22H23ClN4O7S

>  <MolWeight> (2,053)
522.95862

>  <Cat> (2,053)
S5240

>  <Name> (2,053)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (2,053)
E7080 mesylate

>  <Target> (2,053)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (2,053)
Mesylate

>  <CAS> (2,053)
857890-39-2

>  <URL> (2,053)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,054)
2054

>  <Formula> (2,054)
C43H63NO11

>  <MolWeight> (2,054)
769.96042

>  <Cat> (2,054)
S5247

>  <Name> (2,054)
Selamectin

>  <Synonyms> (2,054)
UK-124114

>  <Target> (2,054)
Parasite

>  <Form> (2,054)
free base

>  <CAS> (2,054)
220119-17-5

>  <URL> (2,054)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,055)
2055

>  <Formula> (2,055)
C19H26ClNO2

>  <MolWeight> (2,055)
335.86824

>  <Cat> (2,055)
S5267

>  <Name> (2,055)
Nylidrin Hydrochloride

>  <Synonyms> (2,055)
Buphenine HCl

>  <Target> (2,055)
Adrenergic Receptor

>  <Form> (2,055)
hydrochloride

>  <CAS> (2,055)
849-55-8

>  <URL> (2,055)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/04022413422D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,056)
2056

>  <Formula> (2,056)
C19H20N2O3

>  <MolWeight> (2,056)
324.3737

>  <Cat> (2,056)
S5326

>  <Name> (2,056)
Dolasetron

>  <Synonyms> (2,056)
MDL-73147EF

>  <Target> (2,056)
5-HT Receptor

>  <Form> (2,056)
free base

>  <CAS> (2,056)
115956-12-2

>  <URL> (2,056)
https://www.selleckchem.com/products/dolasetron.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/04022413422D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,057)
2057

>  <Formula> (2,057)
C16H20N7NaO7S3

>  <MolWeight> (2,057)
541.55747

>  <Cat> (2,057)
S5352

>  <Name> (2,057)
Cefminox Sodium

>  <Synonyms> (2,057)
Meicelin, MT-141

>  <Target> (2,057)
Bacterial

>  <Form> (2,057)
sodium salt

>  <CAS> (2,057)
75498-96-3

>  <URL> (2,057)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,058)
2058

>  <Formula> (2,058)
C19H17N5O7S3

>  <MolWeight> (2,058)
523.56258

>  <Cat> (2,058)
S5356

>  <Name> (2,058)
Ceftiofur

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
Bacterial

>  <Form> (2,058)
free base

>  <CAS> (2,058)
80370-57-6

>  <URL> (2,058)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,059)
2059

>  <Formula> (2,059)
C17H19FN2O2

>  <MolWeight> (2,059)
302.3433632

>  <Cat> (2,059)
S5357

>  <Name> (2,059)
Safinamide

>  <Synonyms> (2,059)
EMD-1195686, PNU-15774E

>  <Target> (2,059)
MAO

>  <Form> (2,059)
free base

>  <CAS> (2,059)
133865-89-1

>  <URL> (2,059)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,060)
2060

>  <Formula> (2,060)
C15H18N8O5

>  <MolWeight> (2,060)
390.35402

>  <Cat> (2,060)
S5358

>  <Name> (2,060)
Regadenoson

>  <Synonyms> (2,060)
CVT-3146, Lexiscan

>  <Target> (2,060)
Adenosine Receptor

>  <Form> (2,060)
free base

>  <CAS> (2,060)
313348-27-5

>  <URL> (2,060)
http://selleckchem.com/products/regadenoson.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,061)
2061

>  <Formula> (2,061)
C22H28F2O5

>  <MolWeight> (2,061)
410.4515264

>  <Cat> (2,061)
S5360

>  <Name> (2,061)
Diflorasone

>  <Synonyms> (2,061)
N/A

>  <Target> (2,061)
Immunology & Inflammation related

>  <Form> (2,061)
free base

>  <CAS> (2,061)
2557-49-5

>  <URL> (2,061)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5361 Bendazac.cdx
csChFnd80/04022413422D

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    6.4743    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    9.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,062)
2062

>  <Formula> (2,062)
C16H14N2O3

>  <MolWeight> (2,062)
282.29396

>  <Cat> (2,062)
S5361

>  <Name> (2,062)
Bendazac

>  <Synonyms> (2,062)
bendazolic acid, AF-983

>  <Target> (2,062)
Immunology & Inflammation related

>  <Form> (2,062)
free base

>  <CAS> (2,062)
20187-55-7

>  <URL> (2,062)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
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  7  9  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,063)
2063

>  <Formula> (2,063)
C14H19NO

>  <MolWeight> (2,063)
217.30676

>  <Cat> (2,063)
S5369

>  <Name> (2,063)
Ethoxyquin

>  <Synonyms> (2,063)
Santoquin, Santoflex, Quinol

>  <Target> (2,063)
HSP (HSP90)

>  <Form> (2,063)
free base

>  <CAS> (2,063)
91-53-2

>  <URL> (2,063)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
2064

>  <Formula> (2,064)
C23H22ClN5O3

>  <MolWeight> (2,064)
451.90548

>  <Cat> (2,064)
S5388

>  <Name> (2,064)
Betrixaban

>  <Synonyms> (2,064)
PRT054021

>  <Target> (2,064)
Factor Xa

>  <Form> (2,064)
free base

>  <CAS> (2,064)
330942-05-7

>  <URL> (2,064)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,065)
2065

>  <Formula> (2,065)
C27H26ClN5O7

>  <MolWeight> (2,065)
567.97764

>  <Cat> (2,065)
S5389

>  <Name> (2,065)
Betrixaban maleate

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Factor Xa

>  <Form> (2,065)
maleate

>  <CAS> (2,065)
936539-80-9

>  <URL> (2,065)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,066)
2066

>  <Formula> (2,066)
C23H24O4

>  <MolWeight> (2,066)
364.43426

>  <Cat> (2,066)
S5393

>  <Name> (2,066)
Cyclofenil

>  <Synonyms> (2,066)
F-6066; H-3452

>  <Target> (2,066)
Estrogen/progestogen Receptor

>  <Form> (2,066)
free base

>  <CAS> (2,066)
2624-43-3

>  <URL> (2,066)
https://www.selleckchem.com/products/cyclofenil.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,067)
2067

>  <Formula> (2,067)
C10H12O3

>  <MolWeight> (2,067)
180.20048

>  <Cat> (2,067)
S5405

>  <Name> (2,067)
Propylparaben

>  <Synonyms> (2,067)
Propyl 4-hydroxybenzoate, 4-Hydroxybenzoic acid propyl ester, Propyl p-hydroxybenzoate, nipasol

>  <Target> (2,067)
Anti-infection

>  <CAS> (2,067)
94-13-3

>  <URL> (2,067)
https://www.selleckchem.com/products/propylparaben.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/04022413422D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.2742    3.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2976    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0537    1.3205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    5.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.8268    3.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1000    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    3.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0445    2.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1612    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3305    1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0888    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2371    5.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    1.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 41  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 25 22  1  6  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
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 32 42  1  6  0  0  0
 33 38  2  0  0  0  0
 33 37  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,068)
2068

>  <Formula> (2,068)
C25H30N4O9S2

>  <MolWeight> (2,068)
594.6571

>  <Cat> (2,068)
S5411

>  <Name> (2,068)
Sultamicillin

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
¦Â-lactamase

>  <Form> (2,068)
free base

>  <CAS> (2,068)
76497-13-7

>  <URL> (2,068)
http://selleckchem.com/products/sultamicillin.html

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2583    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    3.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8264    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9011    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
2069

>  <Formula> (2,069)
C15H17NaO3

>  <MolWeight> (2,069)
268.28345

>  <Cat> (2,069)
S5412

>  <Name> (2,069)
Loxoprofen Sodium

>  <Synonyms> (2,069)
N/A

>  <Target> (2,069)
Immunology & Inflammation related

>  <Form> (2,069)
sodium salt

>  <CAS> (2,069)
80382-23-6

>  <URL> (2,069)
https://www.selleckchem.com/products/loxoprofen-sodium.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    4.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8535    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702    1.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8704    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9969    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3708    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    5.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
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 18 13  1  0  0  0  0
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 27 28  1  0  0  0  0
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  3 30  1  6  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
2070

>  <Formula> (2,070)
C22H25ClO7

>  <MolWeight> (2,070)
436.8827

>  <Cat> (2,070)
S5413

>  <Name> (2,070)
Ertugliflozin

>  <Synonyms> (2,070)
MK-8835, PF-04971729

>  <Target> (2,070)
SGLT

>  <Form> (2,070)
free base

>  <CAS> (2,070)
1210344-57-2

>  <URL> (2,070)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0605    3.5236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8033    4.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1712    4.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6307    3.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7752    5.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8203    2.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    5.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4565    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6307    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    6.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    5.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3516    6.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    7.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    8.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164    8.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8033    7.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9252    8.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3409    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7434    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    4.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    2.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 11  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,071)
2071

>  <Formula> (2,071)
C27H36F2O5

>  <MolWeight> (2,071)
478.5685464

>  <Cat> (2,071)
S5414

>  <Name> (2,071)
Diflucortolone valerate

>  <Synonyms> (2,071)
Afusona, Diflucortolone 21-valerate

>  <Target> (2,071)
Others

>  <Form> (2,071)
free base

>  <CAS> (2,071)
59198-70-8

>  <URL> (2,071)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04022413422D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6276    4.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
  6  9  1  1  0  0  0
  2  7  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
 21 22  1  0  0  0  0
 37 45  1  1  0  0  0
 22 25  1  0  0  0  0
 35 46  1  1  0  0  0
 24 23  1  0  0  0  0
 29 47  1  1  0  0  0
 24 25  1  0  0  0  0
 24 48  1  1  0  0  0
 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
 53  1  1  0  0  0  0
 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
2072

>  <Formula> (2,072)
C42H68O13

>  <MolWeight> (2,072)
780.98152

>  <Cat> (2,072)
S5466

>  <Name> (2,072)
Saikosaponin A

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
Immunology & Inflammation related

>  <Form> (2,072)
free base

>  <CAS> (2,072)
20736-09-8

>  <URL> (2,072)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.2773    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.8196    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2421    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0518    1.6799    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
2073

>  <Formula> (2,073)
C13H21ClN2O

>  <MolWeight> (2,073)
256.77164

>  <Cat> (2,073)
S5482

>  <Name> (2,073)
Prilocaine hydrochloride

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
Others

>  <Form> (2,073)
hydrochloride

>  <CAS> (2,073)
1786-81-8

>  <URL> (2,073)
https://www.selleckchem.com/products/prilocaine-hydrochloride.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/04022413422D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,074)
2074

>  <Formula> (2,074)
C34H48N2O10S

>  <MolWeight> (2,074)
676.81732

>  <Cat> (2,074)
S5493

>  <Name> (2,074)
Atropine sulfate

>  <Synonyms> (2,074)
Sulfatropinol, Atropette, Tropintran

>  <Target> (2,074)
AChR

>  <Form> (2,074)
sulfate

>  <CAS> (2,074)
55-48-1

>  <URL> (2,074)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,075)
2075

>  <Formula> (2,075)
C25H34N4O9

>  <MolWeight> (2,075)
534.55886

>  <Cat> (2,075)
S5647

>  <Name> (2,075)
Emedastine Difumarate

>  <Synonyms> (2,075)
Rapimine, Emedastine fumarate

>  <Target> (2,075)
Histamine Receptor

>  <Form> (2,075)
Difumarate

>  <CAS> (2,075)
87233-62-3

>  <URL> (2,075)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,076)
2076

>  <Formula> (2,076)
C17H14N2O6S

>  <MolWeight> (2,076)
374.36786

>  <Cat> (2,076)
S5648

>  <Name> (2,076)
Iguratimod

>  <Synonyms> (2,076)
T-614

>  <Target> (2,076)
Immunology & Inflammation related

>  <Form> (2,076)
free base

>  <CAS> (2,076)
123663-49-0

>  <URL> (2,076)
http://selleckchem.com/products/iguratimod.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,077)
2077

>  <Formula> (2,077)
C11H16N4O4

>  <MolWeight> (2,077)
268.26914

>  <Cat> (2,077)
S5651

>  <Name> (2,077)
Dexrazoxane

>  <Synonyms> (2,077)
ICRF-187

>  <Target> (2,077)
Others

>  <Form> (2,077)
free base

>  <CAS> (2,077)
24584-09-6

>  <URL> (2,077)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,078)
2078

>  <Formula> (2,078)
C44H44CaN2O8S4

>  <MolWeight> (2,078)
897.16676

>  <Cat> (2,078)
S5712

>  <Name> (2,078)
Zofenopril calcium

>  <Synonyms> (2,078)
SQ-26991

>  <Target> (2,078)
RAAS

>  <Form> (2,078)
calcium salt

>  <CAS> (2,078)
81938-43-4

>  <URL> (2,078)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,079)
2079

>  <Formula> (2,079)
C5H13ClN2O2

>  <MolWeight> (2,079)
168.62192

>  <Cat> (2,079)
S4653

>  <Name> (2,079)
L-Ornithine hydrochloride

>  <Synonyms> (2,079)
(S)-2,5-Diaminopentanoic acid

>  <Target> (2,079)
Others

>  <Form> (2,079)
free base

>  <CAS> (2,079)
3184-13-2

>  <URL> (2,079)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,080)
2080

>  <Formula> (2,080)
C13H21NO3

>  <MolWeight> (2,080)
239.31074

>  <Cat> (2,080)
S5494

>  <Name> (2,080)
Salbutamol

>  <Synonyms> (2,080)
Albuterol

>  <Target> (2,080)
Adrenergic Receptor

>  <Form> (2,080)
free base

>  <CAS> (2,080)
18559-94-9

>  <URL> (2,080)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,081)
2081

>  <Formula> (2,081)
C20H24Cl3N3O

>  <MolWeight> (2,081)
428.78306

>  <Cat> (2,081)
S5500

>  <Name> (2,081)
Amodiaquine hydrochloride

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
Immunology & Inflammation related

>  <Form> (2,081)
dihydrochloride

>  <CAS> (2,081)
69-44-3

>  <URL> (2,081)
https://www.selleckchem.com/products/amodiaquine-hydrochloride.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,082)
2082

>  <Formula> (2,082)
C23H32O6

>  <MolWeight> (2,082)
404.49658

>  <Cat> (2,082)
S5501

>  <Name> (2,082)
Hydrocortisone acetate

>  <Synonyms> (2,082)
Cortisol 21-acetate

>  <Target> (2,082)
Immunology & Inflammation related

>  <Form> (2,082)
free base

>  <CAS> (2,082)
50-03-3

>  <URL> (2,082)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,083)
2083

>  <Formula> (2,083)
C9H8ClN5S

>  <MolWeight> (2,083)
253.71132

>  <Cat> (2,083)
S5537

>  <Name> (2,083)
Tizanidine

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Adrenergic Receptor

>  <CAS> (2,083)
51322-75-9

>  <URL> (2,083)
http://selleckchem.com/products/tizanidine.html

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/04022413422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
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 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,084)
2084

>  <Formula> (2,084)
C25H40ClN3O8

>  <MolWeight> (2,084)
546.0534

>  <Cat> (2,084)
S5540

>  <Name> (2,084)
Landiolol hydrochloride

>  <Synonyms> (2,084)
ONO-1101 hydrochloride

>  <Target> (2,084)
Adrenergic Receptor

>  <Form> (2,084)
hydrochloride

>  <CAS> (2,084)
144481-98-1

>  <URL> (2,084)
https://www.selleckchem.com/products/landiolol-hydrochloride.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,085)
2085

>  <Formula> (2,085)
C21H25NO4

>  <MolWeight> (2,085)
355.4275

>  <Cat> (2,085)
S5559

>  <Name> (2,085)
Tetrahydropalmatine

>  <Synonyms> (2,085)
Rotundine

>  <Target> (2,085)
Dopamine Receptor

>  <Form> (2,085)
free base

>  <CAS> (2,085)
2934-97-6

>  <URL> (2,085)
http://selleckchem.com/products/tetrahydropalmatine.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/04022413422D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
2086

>  <Formula> (2,086)
C41H67NO15

>  <MolWeight> (2,086)
813.96838

>  <Cat> (2,086)
S5560

>  <Name> (2,086)
Midecamycin

>  <Synonyms> (2,086)
Espinomycin A, Medecamycin A1, Platenomycin B1, Rubimycin, Turimycin P3

>  <Target> (2,086)
Antibiotics,Bacterial

>  <Form> (2,086)
free base

>  <CAS> (2,086)
35457-80-8

>  <URL> (2,086)
http://selleckchem.com/products/midecamycin.html

$$$$
S5621 Cilastatin.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.2000    6.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2000    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,087)
2087

>  <Formula> (2,087)
C16H26N2O5S

>  <MolWeight> (2,087)
358.45304

>  <Cat> (2,087)
S5621

>  <Name> (2,087)
Cilastatin

>  <Synonyms> (2,087)
MK0791

>  <Target> (2,087)
Others

>  <Form> (2,087)
free base

>  <CAS> (2,087)
82009-34-5

>  <URL> (2,087)
http://selleckchem.com/products/cilastatin.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    7.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7502    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,088)
2088

>  <Formula> (2,088)
C32H31BrN2O2

>  <MolWeight> (2,088)
555.50474

>  <Cat> (2,088)
S5623

>  <Name> (2,088)
Bedaquiline

>  <Synonyms> (2,088)
TMC-207, R207910

>  <Target> (2,088)
ATPase

>  <Form> (2,088)
free base

>  <CAS> (2,088)
843663-66-1

>  <URL> (2,088)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/04022413422D

 18 16  0  0  0  0  0  0  0  0999 V2000
    1.2094    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.3089    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1386    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.9719    0.4375    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  6 16  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  7 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
A   18
2-7
M  END
>  <Mol_ID> (2,089)
2089

>  <Formula> (2,089)
C15H26ClNR

>  <MolWeight> (2,089)
255.82664

>  <Cat> (2,089)
S5626

>  <Name> (2,089)
Benzalkonium chloride

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
Others

>  <Form> (2,089)
free base

>  <CAS> (2,089)
63449-41-2, 8001-54-5

>  <URL> (2,089)
https://www.selleckchem.com/products/benzalkonium-chloride.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/04022413422D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
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 26 32  1  0  0  0  0
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 27 29  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
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 32 36  1  0  0  0  0
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 35 38  1  0  0  0  0
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 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (2,090)
2090

>  <Formula> (2,090)
C25H23N8NaO7S2

>  <MolWeight> (2,090)
634.61929

>  <Cat> (2,090)
S5353

>  <Name> (2,090)
Cefpiramide sodium

>  <Synonyms> (2,090)
SM-1652, wy-44635

>  <Target> (2,090)
Antibiotics,Bacterial

>  <CAS> (2,090)
74849-93-7

>  <URL> (2,090)
http://selleckchem.com/products/cefpiramide-sodium.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/04022413422D

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  7 13  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  6  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,091)
2091

>  <Formula> (2,091)
C31H46O2

>  <MolWeight> (2,091)
450.69574

>  <Cat> (2,091)
S4698

>  <Name> (2,091)
Vitamin K1

>  <Synonyms> (2,091)
Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione

>  <Target> (2,091)
Vitamin

>  <CAS> (2,091)
84-80-0

>  <URL> (2,091)
https://www.selleckchem.com/products/vitamin-k1.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/04022413422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
2092

>  <Formula> (2,092)
CHLi2O3

>  <MolWeight> (2,092)
74.89884

>  <Cat> (2,092)
S4933

>  <Name> (2,092)
Lithium carbonate

>  <Synonyms> (2,092)
Li2CO3

>  <Target> (2,092)
Dopamine Receptor

>  <CAS> (2,092)
554-13-2

>  <URL> (2,092)
https://www.selleckchem.com/products/lithium-carbonate.html

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/04022413422D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4873    7.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    7.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4873    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5493    8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957    9.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283    7.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0651   10.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3369    7.6421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6553   10.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
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 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 15 17  1  6  0  0  0
 18 21  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
  1 23  1  1  0  0  0
 24 10  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 23  1  0  0  0  0
  3  2  1  0  0  0  0
 13  7  2  0  0  0  0
 34 32  2  0  0  0  0
 12 11  2  0  0  0  0
  4 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,093)
2093

>  <Formula> (2,093)
C20H18N6Na2O9S

>  <MolWeight> (2,093)
564.43626

>  <Cat> (2,093)
S4986

>  <Name> (2,093)
Latamoxef sodium

>  <Synonyms> (2,093)
Moxalactam Disodium, FestamoxinLy, Shiomarin, Ly 127935, 6059 S

>  <Target> (2,093)
Antibiotics,Bacterial

>  <CAS> (2,093)
64953-12-4

>  <URL> (2,093)
https://www.selleckchem.com/products/latamoxef-sodium.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    9.1865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7576    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,094)
2094

>  <Formula> (2,094)
C9H12N5NaO4

>  <MolWeight> (2,094)
277.21245

>  <Cat> (2,094)
S5065

>  <Name> (2,094)
Ganciclovir sodium

>  <Synonyms> (2,094)
RS-21592 sodium, Cytovene IV sodium, BW 759 sodium, 2'-Nor-2'-deoxyguanosine sodium

>  <Target> (2,094)
CMV

>  <CAS> (2,094)
107910-75-8

>  <URL> (2,094)
https://www.selleckchem.com/products/ganciclovir-sodium.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8701    5.6043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8701    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    8.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    8.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,095)
2095

>  <Formula> (2,095)
C26H29N3O6

>  <MolWeight> (2,095)
479.52496

>  <Cat> (2,095)
S5255

>  <Name> (2,095)
Nicardipine

>  <Synonyms> (2,095)
YC-93

>  <Target> (2,095)
Calcium Channel

>  <CAS> (2,095)
55985-32-5

>  <URL> (2,095)
https://www.selleckchem.com/products/nicardipine.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,096)
2096

>  <Formula> (2,096)
C9H10O5

>  <MolWeight> (2,096)
198.1727

>  <Cat> (2,096)
S5550

>  <Name> (2,096)
Ethyl gallate

>  <Synonyms> (2,096)
Phyllemblin, gallic acid ethyl ester

>  <Target> (2,096)
Bcl-2,Caspase

>  <CAS> (2,096)
831-61-8

>  <URL> (2,096)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,097)
2097

>  <Formula> (2,097)
C45H70N12O14S2

>  <MolWeight> (2,097)
1067.2393

>  <Cat> (2,097)
P1029

>  <Name> (2,097)
Oxytocin (Syntocinon)

>  <Synonyms> (2,097)
H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2

>  <Form> (2,097)
Free Base

>  <CAS> (2,097)
50-56-6

>  <URL> (2,097)
http://selleckchem.com/products/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/04022413422D

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,098)
2098

>  <Formula> (2,098)
C42H50N8O5

>  <MolWeight> (2,098)
746.897

>  <Cat> (2,098)
P1049

>  <Name> (2,098)
GHRP-2

>  <Form> (2,098)
Free Base

>  <CAS> (2,098)
158861-67-7

>  <URL> (2,098)
http://selleckchem.com/products/GHRP-2-Acetate.html

$$$$

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M  END
>  <Mol_ID> (2,099)
2099

>  <Formula> (2,099)
C98H138N24O33

>  <MolWeight> (2,099)
2180.28532

>  <Cat> (2,099)
P1004

>  <Name> (2,099)
Bivalirudin Trifluoroacetate

>  <Synonyms> (2,099)
D-Phe-Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-OH

>  <Form> (2,099)
Trifluoroacetate

>  <CAS> (2,099)
128270-60-0

>  <URL> (2,099)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,100)
2100

>  <Formula> (2,100)
C35H49N11O9S2

>  <MolWeight> (2,100)
831.96186

>  <Cat> (2,100)
P1011

>  <Name> (2,100)
Eptifibatide Acetate

>  <Synonyms> (2,100)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (2,100)
5-alpha Reductase

>  <Form> (2,100)
Acetate

>  <CAS> (2,100)
148031-34-9

>  <URL> (2,100)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,101)
2101

>  <Formula> (2,101)
C43H67N11O12S2

>  <MolWeight> (2,101)
994.18858

>  <Cat> (2,101)
P1025

>  <Name> (2,101)
Atosiban Acetate

>  <Synonyms> (2,101)
c[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2

>  <Form> (2,101)
Acetate

>  <CAS> (2,101)
90779-69-4

>  <URL> (2,101)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,102)
2102

>  <Formula> (2,102)
C145H240N44O48S2

>  <MolWeight> (2,102)
3431.8531

>  <Cat> (2,102)
P1030

>  <Name> (2,102)
Salmon Calcitonin Acetate

>  <Form> (2,102)
Acetate

>  <CAS> (2,102)
47931-85-1

>  <URL> (2,102)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,103)
2103

>  <Formula> (2,103)
C52H74N16O15S2

>  <MolWeight> (2,103)
1227.37216

>  <Cat> (2,103)
P1034

>  <Name> (2,103)
Terlipressin Acetate

>  <Synonyms> (2,103)
Gly-Gly-Gly-Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2(Cys4-Cys9)

>  <Target> (2,103)
5-alpha Reductase

>  <CAS> (2,103)
14636-12-5

>  <URL> (2,103)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,104)
2104

>  <Formula> (2,104)
C52H75N13O14

>  <MolWeight> (2,104)
1106.2306

>  <Cat> (2,104)
P1085

>  <Name> (2,104)
Angiotensin II human Acetate

>  <Target> (2,104)
Angiotensin Receptor

>  <CAS> (2,104)
68521-88-0

>  <URL> (2,104)
https://www.selleckchem.com/products/angiotensin-ii-human-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,105)
2105

>  <Formula> (2,105)
C48H68N14O14S2

>  <MolWeight> (2,105)
1129.26892

>  <Cat> (2,105)
P1084

>  <Name> (2,105)
Desmopressin Acetate

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Vasopressin Receptor

>  <Form> (2,105)
Acetate

>  <CAS> (2,105)
62288-83-9

>  <URL> (2,105)
https://www.selleckchem.com/products/desmopressin-acetate-.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,106)
2106

>  <Formula> (2,106)
C17H21Cl2N3O3

>  <MolWeight> (2,106)
386.27294

>  <Cat> (2,106)
S2106

>  <Name> (2,106)
Azasetron HCl

>  <Synonyms> (2,106)
Y-25130 HCl

>  <Target> (2,106)
5-HT Receptor

>  <Form> (2,106)
HCl

>  <CAS> (2,106)
123040-16-4

>  <URL> (2,106)
http://selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/04022413422D

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   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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  4 11  1  0  0  0  0
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  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,107)
2107

>  <Formula> (2,107)
C22H24N2O7S

>  <MolWeight> (2,107)
460.50016

>  <Cat> (2,107)
S8034

>  <Name> (2,107)
Apremilast (CC-10004)

>  <Synonyms> (2,107)
CC-10004

>  <Target> (2,107)
PDE,TNF-alpha

>  <Form> (2,107)
free base

>  <CAS> (2,107)
608141-41-9

>  <URL> (2,107)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430    3.8938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  2  0  0  0  0
 13 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,108)
2108

>  <Formula> (2,108)
C21H20ClF2N3O3

>  <MolWeight> (2,108)
435.8516064

>  <Cat> (2,108)
S5041

>  <Name> (2,108)
Difloxacin hydrochloride

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
Antibiotics

>  <Form> (2,108)
hydrochloride

>  <CAS> (2,108)
91296-86-5

>  <URL> (2,108)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
Edoxaban.cdx
csChFnd80/04022413422D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3564    9.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    8.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  0  0  0  0
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 30 31  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
2109

>  <Formula> (2,109)
C31H40ClN7O8S2

>  <MolWeight> (2,109)
738.2744

>  <Cat> (2,109)
S7280

>  <Name> (2,109)
Edoxaban tosylate Monohydrate

>  <Synonyms> (2,109)
DU-176b

>  <Target> (2,109)
Factor Xa

>  <Form> (2,109)
Tosylate hydrate

>  <CAS> (2,109)
1229194-11-9

>  <URL> (2,109)
http://selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4335    4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
2110

>  <Formula> (2,110)
C7H8O2

>  <MolWeight> (2,110)
124.13722

>  <Cat> (2,110)
S9329

>  <Name> (2,110)
Orcinol

>  <Synonyms> (2,110)
5-Methylresorcinol; 3,5-ToluenediolOrcin; 5-Methyl-1,3-benzenediol; 3,5-Dihydroxytoluene

>  <Target> (2,110)
Others

>  <CAS> (2,110)
504-15-4

>  <URL> (2,110)
https://www.selleckchem.com/products/orcinol.html

$$$$

csChFnd80/04022413422D

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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 31 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 27 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
2111

>  <Formula> (2,111)
C10H18N5NaO14P3

>  <MolWeight> (2,111)
548.186073

>  <Cat> (2,111)
S9367

>  <Name> (2,111)
Adenosine disodium triphosphate hydrate

>  <Synonyms> (2,111)
ATP disodium

>  <Target> (2,111)
Others

>  <Form> (2,111)
disodium triphosphate hydrate

>  <CAS> (2,111)
34369-07-8

>  <URL> (2,111)
https://www.selleckchem.com/products/adenosine-disodium-triphosphate.html

$$$$
S9368 ADP.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,112)
2112

>  <Formula> (2,112)
C10H15N5O10P2

>  <MolWeight> (2,112)
427.201122

>  <Cat> (2,112)
S9368

>  <Name> (2,112)
ADP

>  <Synonyms> (2,112)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (2,112)
Others

>  <Form> (2,112)
free base

>  <CAS> (2,112)
58-64-0

>  <URL> (2,112)
https://www.selleckchem.com/products/adp.html

$$$$
S9385 Ligustilide.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
2113

>  <Formula> (2,113)
C12H14O2

>  <MolWeight> (2,113)
190.23836

>  <Cat> (2,113)
S9385

>  <Name> (2,113)
Ligustilide

>  <Target> (2,113)
Others

>  <CAS> (2,113)
4431-01-0

>  <URL> (2,113)
https://www.selleckchem.com/products/ligustilide.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 21 20  1  0  0  0  0
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 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
2114

>  <Formula> (2,114)
C22H28N2O4

>  <MolWeight> (2,114)
384.46872

>  <Cat> (2,114)
S9400

>  <Name> (2,114)
Rhynchophylline

>  <Synonyms> (2,114)
Mitrinermine

>  <Target> (2,114)
Calcium Channel

>  <Form> (2,114)
free base

>  <CAS> (2,114)
76-66-4

>  <URL> (2,114)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9413 Yangonin.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
2115

>  <Formula> (2,115)
C15H14O4

>  <MolWeight> (2,115)
258.26926

>  <Cat> (2,115)
S9413

>  <Name> (2,115)
Yangonin

>  <Synonyms> (2,115)
Y100550

>  <Target> (2,115)
Cannabinoid Receptor,Fungal

>  <Form> (2,115)
free base

>  <CAS> (2,115)
500-62-9

>  <URL> (2,115)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9416 Triptonide.cdx
csChFnd80/04022413422D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
2116

>  <Formula> (2,116)
C20H22O6

>  <MolWeight> (2,116)
358.38508

>  <Cat> (2,116)
S9416

>  <Name> (2,116)
Triptonide

>  <Target> (2,116)
Wnt/beta-catenin

>  <Form> (2,116)
free base

>  <CAS> (2,116)
38647-11-9

>  <URL> (2,116)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9001 Malic acid.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
2117

>  <Formula> (2,117)
C4H6O5

>  <MolWeight> (2,117)
134.08744

>  <Cat> (2,117)
S9001

>  <Name> (2,117)
Malic acid

>  <Synonyms> (2,117)
Hydroxybutanedioic acid, 2-Hydroxysuccinic acid

>  <Target> (2,117)
Others

>  <Form> (2,117)
free base

>  <CAS> (2,117)
6915-15-7

>  <URL> (2,117)
https://www.selleckchem.com/products/malic-acid.html

$$$$

csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
2118

>  <Formula> (2,118)
C26H37N5O2

>  <MolWeight> (2,118)
451.60428

>  <Cat> (2,118)
S5842

>  <Name> (2,118)
Cabergoline

>  <Synonyms> (2,118)
FCE-21336

>  <Target> (2,118)
Dopamine Receptor

>  <Form> (2,118)
Free Base

>  <CAS> (2,118)
81409-90-7

>  <URL> (2,118)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04022413422D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,119)
2119

>  <Formula> (2,119)
C25H36N4O10

>  <MolWeight> (2,119)
552.57414

>  <Cat> (2,119)
S5843

>  <Name> (2,119)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
5-HT Receptor

>  <Form> (2,119)
Hydrogen Tartrate

>  <CAS> (2,119)
1207859-16-2

>  <URL> (2,119)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/04022413422D

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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
2120

>  <Formula> (2,120)
C36H41N3O6

>  <MolWeight> (2,120)
611.72724

>  <Cat> (2,120)
S5861

>  <Name> (2,120)
Lercanidipine

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Calcium Channel

>  <Form> (2,120)
Free Base

>  <CAS> (2,120)
100427-26-7

>  <URL> (2,120)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6480    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    5.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    4.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    4.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0935    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
2121

>  <Formula> (2,121)
C14H22ClN3O2

>  <MolWeight> (2,121)
299.79638

>  <Cat> (2,121)
S5862

>  <Name> (2,121)
Metoclopramide

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Dopamine Receptor

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
364-62-5

>  <URL> (2,121)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
2122

>  <Formula> (2,122)
C13H13N3O4

>  <MolWeight> (2,122)
275.26002

>  <Cat> (2,122)
S5863

>  <Name> (2,122)
Metronidazole Benzoate

>  <Synonyms> (2,122)
Benzoyl metronidazole

>  <Target> (2,122)
Bacterial

>  <Form> (2,122)
Benzoate

>  <CAS> (2,122)
13182-89-3

>  <URL> (2,122)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/04022413422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    5.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2655    7.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    7.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    7.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6964    5.6161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4931    3.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    7.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8407    6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    9.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    7.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0005    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.0266    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581    6.1800    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,123)
2123

>  <Formula> (2,123)
C14H21NO12R

>  <MolWeight> (2,123)
395.31604

>  <Cat> (2,123)
S5865

>  <Name> (2,123)
Hyaluronic acid

>  <Synonyms> (2,123)
Hyaluronan, Hyaluronate

>  <Target> (2,123)
Others

>  <Form> (2,123)
Free Base

>  <CAS> (2,123)
9004-61-9

>  <URL> (2,123)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/04022413422D

 30 24  0  0  0  0  0  0  0  0999 V2000
   16.9254    3.6507    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0557    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   15.3183    0.0107    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7100    3.0423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0473    0.1050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9224    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    5.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9508    1.6819    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    9.7600    2.9373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0973    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9724    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3973    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1848    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9973    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3973    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097    5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8222    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
2124

>  <Formula> (2,124)
C12H10BiK3O14

>  <MolWeight> (2,124)
704.47468

>  <Cat> (2,124)
S5866

>  <Name> (2,124)
Gastrodenol

>  <Synonyms> (2,124)
Bismuth tripotassium dicitrate

>  <Target> (2,124)
Others

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
57644-54-9

>  <URL> (2,124)
https://www.selleckchem.com/products/gastrodenol.html

$$$$

csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.4268    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    6.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    7.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2281    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0525    6.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6898    3.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401    7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
2125

>  <Formula> (2,125)
C22H28N4O5

>  <MolWeight> (2,125)
428.48152

>  <Cat> (2,125)
S5867

>  <Name> (2,125)
Bendazac L-lysine

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
Others

>  <Form> (2,125)
Free Base

>  <CAS> (2,125)
81919-14-4

>  <URL> (2,125)
https://www.selleckchem.com/products/bendazac-l-lysine.html

$$$$

csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,126)
2126

>  <Formula> (2,126)
C21H28O5

>  <MolWeight> (2,126)
360.44402

>  <Cat> (2,126)
S5869

>  <Name> (2,126)
Cortisone

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Immunology & Inflammation related

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
53-06-5

>  <URL> (2,126)
https://www.selleckchem.com/products/cortisone.html

$$$$

csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,127)
2127

>  <Formula> (2,127)
C18H17NO5

>  <MolWeight> (2,127)
327.33128

>  <Cat> (2,127)
S5871

>  <Name> (2,127)
Trans-Tranilast

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
Immunology & Inflammation related

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
70806-55-2

>  <URL> (2,127)
https://www.selleckchem.com/products/trans-tranilast.html

$$$$

csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,128)
2128

>  <Formula> (2,128)
C24H32O4

>  <MolWeight> (2,128)
384.50848

>  <Cat> (2,128)
S5872

>  <Name> (2,128)
Estradiol dipropionate

>  <Synonyms> (2,128)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (2,128)
Estrogen/progestogen Receptor

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
113-38-2

>  <URL> (2,128)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2721    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
2129

>  <Formula> (2,129)
C17H28BrNO7

>  <MolWeight> (2,129)
438.31072

>  <Cat> (2,129)
S5873

>  <Name> (2,129)
Scopolamine HBr trihydrate

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
AChR

>  <Form> (2,129)
HBr trihydrate

>  <CAS> (2,129)
6533-68-2

>  <URL> (2,129)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$

csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    3.8331    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,130)
2130

>  <Formula> (2,130)
C7H16ClNO3

>  <MolWeight> (2,130)
197.65984

>  <Cat> (2,130)
S5874

>  <Name> (2,130)
D-Carnitine hydrochloride

>  <Synonyms> (2,130)
(S)-Carnitine hydrochloride, (+)-Carnitine hydrochloride

>  <Target> (2,130)
Mitochondrial Metabolism

>  <Form> (2,130)
hydrochloride

>  <CAS> (2,130)
10017-44-4

>  <URL> (2,130)
https://www.selleckchem.com/products/d-carnitine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.5935    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,131)
2131

>  <Formula> (2,131)
C10H16ClNO

>  <MolWeight> (2,131)
201.69314

>  <Cat> (2,131)
S5900

>  <Name> (2,131)
Edrophonium chloride

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
AChR

>  <Form> (2,131)
chloride

>  <CAS> (2,131)
116-38-1

>  <URL> (2,131)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    2.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3921    8.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    8.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    6.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    2.0510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2  5  2  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
 14  4  1  0  0  0  0
  4  6  1  0  0  0  0
 25  6  2  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 27 10  2  0  0  0  0
 28 10  1  0  0  0  0
 19 11  2  0  0  0  0
 26 11  1  0  0  0  0
 12 19  1  0  0  0  0
 23 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 24 13  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 24 15  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,132)
2132

>  <Formula> (2,132)
C23H20F2N2O4

>  <MolWeight> (2,132)
426.4127064

>  <Cat> (2,132)
S5908

>  <Name> (2,132)
Garenoxacin

>  <Synonyms> (2,132)
T-3811ME, BMS-284756

>  <Target> (2,132)
Anti-infection

>  <Form> (2,132)
Free Base

>  <CAS> (2,132)
194804-75-6

>  <URL> (2,132)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6233    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    4.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    4.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    5.5993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    1.3939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4092    1.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
2133

>  <Formula> (2,133)
C21H18F3N3O5

>  <MolWeight> (2,133)
449.3799296

>  <Cat> (2,133)
S5911

>  <Name> (2,133)
Bictegravir

>  <Synonyms> (2,133)
GS-9883

>  <Target> (2,133)
COVID-19,Integrase

>  <Form> (2,133)
Free Base

>  <CAS> (2,133)
1611493-60-7

>  <URL> (2,133)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
2134

>  <Formula> (2,134)
C20H34ClN3O4

>  <MolWeight> (2,134)
415.95466

>  <Cat> (2,134)
S5923

>  <Name> (2,134)
Celiprolol hydrochloride

>  <Synonyms> (2,134)
N/A

>  <Target> (2,134)
Adrenergic Receptor

>  <Form> (2,134)
hydrochloride

>  <CAS> (2,134)
57470-78-7

>  <URL> (2,134)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/04022413422D

 26 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207    0.4091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
A   26
0.5H2O
M  END
>  <Mol_ID> (2,135)
2135

>  <Formula> (2,135)
C17H28Cl3N5R

>  <MolWeight> (2,135)
408.79672

>  <Cat> (2,135)
S5924

>  <Name> (2,135)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (2,135)
OPB-2045, OPB-2045G

>  <Target> (2,135)
Bacterial

>  <Form> (2,135)
Hydrochloride semihydrate

>  <CAS> (2,135)
218282-71-4

>  <URL> (2,135)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
2136

>  <Formula> (2,136)
C21H27ClN2O5

>  <MolWeight> (2,136)
422.90248

>  <Cat> (2,136)
S5925

>  <Name> (2,136)
Olodaterol hydrochloride

>  <Synonyms> (2,136)
BI-1744 HCl

>  <Target> (2,136)
Adrenergic Receptor

>  <Form> (2,136)
hydrochloride

>  <CAS> (2,136)
869477-96-3

>  <URL> (2,136)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,137)
2137

>  <Formula> (2,137)
C17H27Cl2NO

>  <MolWeight> (2,137)
332.30838

>  <Cat> (2,137)
S5926

>  <Name> (2,137)
Pitolisant hydrochloride

>  <Synonyms> (2,137)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,137)
Histamine Receptor

>  <Form> (2,137)
hydrochloride

>  <CAS> (2,137)
903576-44-3

>  <URL> (2,137)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,138)
2138

>  <Formula> (2,138)
C11H16ClN5

>  <MolWeight> (2,138)
253.73124

>  <Cat> (2,138)
S5927

>  <Name> (2,138)
Proguanil

>  <Synonyms> (2,138)
chlorguanide, chloroguanide

>  <Target> (2,138)
Anti-infection,DHFR

>  <Form> (2,138)
Free Base

>  <CAS> (2,138)
500-92-5

>  <URL> (2,138)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,139)
2139

>  <Formula> (2,139)
C25H32N2O4

>  <MolWeight> (2,139)
424.53258

>  <Cat> (2,139)
S5935

>  <Name> (2,139)
Alvimopan

>  <Synonyms> (2,139)
LY 246736, ADL 8-2698

>  <Target> (2,139)
Opioid Receptor

>  <Form> (2,139)
Free Base

>  <CAS> (2,139)
156053-89-3

>  <URL> (2,139)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
2140

>  <Formula> (2,140)
C19H33NO2

>  <MolWeight> (2,140)
307.47082

>  <Cat> (2,140)
S5950

>  <Name> (2,140)
Fingolimod

>  <Synonyms> (2,140)
FTY-720A, FTY-720

>  <Target> (2,140)
S1P Receptor

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
162359-55-9

>  <URL> (2,140)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
2141

>  <Formula> (2,141)
C24H21BrFN5O2

>  <MolWeight> (2,141)
510.3582432

>  <Cat> (2,141)
S8757

>  <Name> (2,141)
Ripretinib (DCC-2618)

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
c-Kit,PDGFR

>  <Form> (2,141)
Free Base

>  <CAS> (2,141)
1442472-39-0

>  <URL> (2,141)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
2142

>  <Formula> (2,142)
C6H12O5

>  <MolWeight> (2,142)
164.15648

>  <Cat> (2,142)
S9002

>  <Name> (2,142)
L-Fucose

>  <Synonyms> (2,142)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (2,142)
Others

>  <Form> (2,142)
free base

>  <CAS> (2,142)
2438-80-4

>  <URL> (2,142)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4253    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,143)
2143

>  <Formula> (2,143)
C8H8O3

>  <MolWeight> (2,143)
152.14732

>  <Cat> (2,143)
S9003

>  <Name> (2,143)
(R)-(-)-Mandelic acid

>  <Synonyms> (2,143)
(R)-a-Hydroxy-benzeneacetic acid; (R)-2-Hydroxy-2-phenylacetic acid; (R)-2-Phenylglycolic acid

>  <Target> (2,143)
Others

>  <Form> (2,143)
free base

>  <CAS> (2,143)
611-71-2

>  <URL> (2,143)
https://www.selleckchem.com/products/mandelic-acid.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
2144

>  <Formula> (2,144)
C10H13N5O4

>  <MolWeight> (2,144)
267.24132

>  <Cat> (2,144)
S9007

>  <Name> (2,144)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (2,144)
2'-Deoxy-D-guanosine

>  <Target> (2,144)
Others

>  <Form> (2,144)
free base

>  <CAS> (2,144)
961-07-9

>  <URL> (2,144)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/04022413422D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,145)
2145

>  <Formula> (2,145)
C29H39NO9

>  <MolWeight> (2,145)
545.62126

>  <Cat> (2,145)
S9015

>  <Name> (2,145)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,145)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,145)
STAT

>  <CAS> (2,145)
26833-87-4

>  <URL> (2,145)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9028 Cimifugin.cdx
csChFnd80/04022413422D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,146)
2146

>  <Formula> (2,146)
C16H18O6

>  <MolWeight> (2,146)
306.31052

>  <Cat> (2,146)
S9028

>  <Name> (2,146)
Cimifugin

>  <Synonyms> (2,146)
FC42575

>  <Target> (2,146)
Others

>  <Form> (2,146)
free base

>  <CAS> (2,146)
37921-38-3

>  <URL> (2,146)
https://www.selleckchem.com/products/cimifugin.html

$$$$
S9050 Boldine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,147)
2147

>  <Formula> (2,147)
C19H21NO4

>  <MolWeight> (2,147)
327.37434

>  <Cat> (2,147)
S9050

>  <Name> (2,147)
Boldine

>  <Synonyms> (2,147)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (2,147)
Adrenergic Receptor

>  <Form> (2,147)
free base

>  <CAS> (2,147)
476-70-0

>  <URL> (2,147)
https://www.selleckchem.com/products/boldine.html

$$$$
S9053 Irisflorentin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,148)
2148

>  <Formula> (2,148)
C20H18O8

>  <MolWeight> (2,148)
386.35212

>  <Cat> (2,148)
S9053

>  <Name> (2,148)
Irisflorentin

>  <Synonyms> (2,148)
FI73921

>  <Target> (2,148)
Immunology & Inflammation related

>  <Form> (2,148)
free base

>  <CAS> (2,148)
41743-73-1

>  <URL> (2,148)
https://www.selleckchem.com/products/irisflorentin.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/04022413422D

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  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,149)
2149

>  <Formula> (2,149)
C28H37NO9

>  <MolWeight> (2,149)
531.59468

>  <Cat> (2,149)
S9063

>  <Name> (2,149)
Harringtonine

>  <Synonyms> (2,149)
FH15975

>  <Target> (2,149)
Antiviral

>  <Form> (2,149)
free base

>  <CAS> (2,149)
26833-85-2

>  <URL> (2,149)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/04022413422D

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    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,150)
2150

>  <Formula> (2,150)
C18H29NO3

>  <MolWeight> (2,150)
307.42776

>  <Cat> (2,150)
S9086

>  <Name> (2,150)
Dihydrocapsaicin

>  <Synonyms> (2,150)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (2,150)
TRP Channel

>  <Form> (2,150)
free base

>  <CAS> (2,150)
19408-84-5

>  <URL> (2,150)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9102 Magnolin.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
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 23 12  1  0  0  0  0
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 28 23  1  0  0  0  0
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2151

>  <Formula> (2,151)
C23H28O7

>  <MolWeight> (2,151)
416.46422

>  <Cat> (2,151)
S9102

>  <Name> (2,151)
Magnolin

>  <Target> (2,151)
ERK

>  <CAS> (2,151)
31008-18-1

>  <URL> (2,151)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9110 Morin.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  7 13  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
2152

>  <Formula> (2,152)
C15H10O7

>  <MolWeight> (2,152)
302.2357

>  <Cat> (2,152)
S9110

>  <Name> (2,152)
Morin

>  <Synonyms> (2,152)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (2,152)
Others

>  <Form> (2,152)
free base

>  <CAS> (2,152)
480-16-0

>  <URL> (2,152)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
2153

>  <Formula> (2,153)
C16H12O7

>  <MolWeight> (2,153)
316.26228

>  <Cat> (2,153)
S9111

>  <Name> (2,153)
Isorhamnetin

>  <Synonyms> (2,153)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (2,153)
Tyrosinase

>  <Form> (2,153)
free base

>  <CAS> (2,153)
480-19-3

>  <URL> (2,153)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/04022413422D

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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,154)
2154

>  <Formula> (2,154)
C15H12O6

>  <MolWeight> (2,154)
288.25218

>  <Cat> (2,154)
S9123

>  <Name> (2,154)
Eriodictyol

>  <Target> (2,154)
Immunology & Inflammation related

>  <Form> (2,154)
free base

>  <CAS> (2,154)
552-58-9

>  <URL> (2,154)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9140 Pulegone.cdx
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,155)
2155

>  <Formula> (2,155)
C10H16O

>  <MolWeight> (2,155)
152.23344

>  <Cat> (2,155)
S9140

>  <Name> (2,155)
Pulegone

>  <Target> (2,155)
TRP Channel

>  <Form> (2,155)
free base

>  <CAS> (2,155)
89-82-7

>  <URL> (2,155)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/04022413422D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    9.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
2156

>  <Formula> (2,156)
C37H40N2O6

>  <MolWeight> (2,156)
608.7233

>  <Cat> (2,156)
S9141

>  <Name> (2,156)
Berbamine

>  <Synonyms> (2,156)
BA, BBM

>  <Target> (2,156)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (2,156)
free base

>  <CAS> (2,156)
478-61-5

>  <URL> (2,156)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9142 Sparteine.cdx
csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.2170    3.8173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5970    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9005    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2968    2.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    5.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9  2  1  0  0  0  0
  2 10  1  0  0  0  0
 10  1  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 12 18  1  6  0  0  0
  9 19  1  1  0  0  0
  1 12  1  0  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  1  6  0  0  0
M  END
>  <Mol_ID> (2,157)
2157

>  <Formula> (2,157)
C15H26N2

>  <MolWeight> (2,157)
234.38034

>  <Cat> (2,157)
S9142

>  <Name> (2,157)
Sparteine

>  <Target> (2,157)
Sodium Channel

>  <Form> (2,157)
free base

>  <CAS> (2,157)
492-08-0

>  <URL> (2,157)
https://www.selleckchem.com/products/sparteine.html

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/04022413422D

 62 67  0  0  0  0  0  0  0  0999 V2000
   10.9422    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276    7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1247    6.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    5.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5544    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    8.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5469    7.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5522   10.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3307    9.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4498    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199    4.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0982    9.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1252    4.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7785   13.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1238   11.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052    9.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7272    7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243   10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1619   14.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   15.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9808    2.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 32  1  1  0  0  0  0
  1  4  1  0  0  0  0
 33  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 19  1  0  0  0  0
 18  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 59  2  0  0  0  0
 19 15  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  1  0  0  0
 26 27  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 39 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 49  1  6  0  0  0
 37 38  1  0  0  0  0
 37 55  1  1  0  0  0
 39 40  1  0  0  0  0
 39 42  1  1  0  0  0
 40 41  1  6  0  0  0
 43 41  1  1  0  0  0
 48 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 53  1  6  0  0  0
 45 46  1  0  0  0  0
 45 52  1  1  0  0  0
 46 47  1  0  0  0  0
 46 51  1  6  0  0  0
 48 47  1  0  0  0  0
 47 50  1  1  0  0  0
 50 54  2  0  0  0  0
 50 58  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
>  <Mol_ID> (2,158)
2158

>  <Formula> (2,158)
C42H65NO16

>  <MolWeight> (2,158)
839.9626

>  <Cat> (2,158)
S9143

>  <Name> (2,158)
Ammonium Glycyrrhizate

>  <Synonyms> (2,158)
Glycamil, Glycyrram

>  <Target> (2,158)
Others

>  <Form> (2,158)
free base

>  <CAS> (2,158)
53956-04-0

>  <URL> (2,158)
https://www.selleckchem.com/products/ammonium-glycyrrhizate.html

$$$$
S9171 Harpagoside.cdx
csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3937    5.8674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3937    8.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    9.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    9.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0781    5.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    7.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2249    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    5.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6406    6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9094    5.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0314    4.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  1  6  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
2159

>  <Formula> (2,159)
C24H30O11

>  <MolWeight> (2,159)
494.4884

>  <Cat> (2,159)
S9171

>  <Name> (2,159)
Harpagoside

>  <Target> (2,159)
Immunology & Inflammation related

>  <Form> (2,159)
free base

>  <CAS> (2,159)
19210-12-9

>  <URL> (2,159)
https://www.selleckchem.com/products/harpagoside.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,160)
2160

>  <Formula> (2,160)
C25H30N2O8

>  <MolWeight> (2,160)
486.5143

>  <Cat> (2,160)
S9179

>  <Name> (2,160)
Catharanthine hemitartrate

>  <Target> (2,160)
AChR

>  <Form> (2,160)
free base

>  <CAS> (2,160)
4168-17-6

>  <URL> (2,160)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/04022413422D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.6150    4.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3876    4.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8183    4.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6150    6.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3876    2.8241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    5.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576    4.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576    6.2318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6199    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    2.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9448    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  1  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  2  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,161)
2161

>  <Formula> (2,161)
C27H42O4

>  <MolWeight> (2,161)
430.61998

>  <Cat> (2,161)
S9183

>  <Name> (2,161)
Ruscogenin

>  <Target> (2,161)
Immunology & Inflammation related

>  <Form> (2,161)
free base

>  <CAS> (2,161)
472-11-7

>  <URL> (2,161)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
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csChFnd80/04022413422D

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>  <Mol_ID> (2,162)
2162

>  <Formula> (2,162)
C21H20O10

>  <MolWeight> (2,162)
432.3775

>  <Cat> (2,162)
S9192

>  <Name> (2,162)
Vitexin

>  <Synonyms> (2,162)
Apigenin-8-C-glucoside

>  <Target> (2,162)
Others

>  <Form> (2,162)
free base

>  <CAS> (2,162)
3681-93-4

>  <URL> (2,162)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (2,163)
2163

>  <Formula> (2,163)
C50H80N8O17

>  <MolWeight> (2,163)
1065.2136

>  <Cat> (2,163)
S9200

>  <Name> (2,163)
Pneumocandin B0

>  <Synonyms> (2,163)
L-688786

>  <Target> (2,163)
Fungal

>  <Form> (2,163)
free base

>  <CAS> (2,163)
135575-42-7

>  <URL> (2,163)
https://www.selleckchem.com/products/pneumocandin-b0.html

$$$$
S9212 Melamine.cdx
csChFnd80/04022413422D

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>  <Formula> (2,164)
C3H6N6

>  <MolWeight> (2,164)
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>  <Cat> (2,164)
S9212

>  <Name> (2,164)
Melamine

>  <Synonyms> (2,164)
Cyanuramide, Cyanurotriamide

>  <Target> (2,164)
Others

>  <Form> (2,164)
free base

>  <CAS> (2,164)
108-78-1

>  <URL> (2,164)
https://www.selleckchem.com/products/melamine.html

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,165)
2165

>  <Formula> (2,165)
C42H60K2O16

>  <MolWeight> (2,165)
899.1128

>  <Cat> (2,165)
S9222

>  <Name> (2,165)
Dipotassium glycyrrhizinate

>  <Synonyms> (2,165)
Neubormitin

>  <Target> (2,165)
Immunology & Inflammation related

>  <Form> (2,165)
free base

>  <CAS> (2,165)
68797-35-3

>  <URL> (2,165)
https://www.selleckchem.com/products/dipotassium-glycyrrhizinate.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,166)
2166

>  <Formula> (2,166)
C28H36O10

>  <MolWeight> (2,166)
532.57944

>  <Cat> (2,166)
S9224

>  <Name> (2,166)
Dehydroandrographolide Succinate

>  <Target> (2,166)
Antiviral,Bacterial

>  <Form> (2,166)
free base

>  <CAS> (2,166)
786593-06-4

>  <URL> (2,166)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$
S9227 Sinensetin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (2,167)
2167

>  <Formula> (2,167)
C20H20O7

>  <MolWeight> (2,167)
372.3686

>  <Cat> (2,167)
S9227

>  <Name> (2,167)
Sinensetin

>  <Synonyms> (2,167)
Pedalitin Permethyl ether

>  <Target> (2,167)
Others

>  <Form> (2,167)
free base

>  <CAS> (2,167)
2306-27-6

>  <URL> (2,167)
https://www.selleckchem.com/products/sinensetin.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/04022413422D

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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
2168

>  <Formula> (2,168)
C11H10O5

>  <MolWeight> (2,168)
222.1941

>  <Cat> (2,168)
S9240

>  <Name> (2,168)
Isofraxidin

>  <Synonyms> (2,168)
6,8-Dimethoxyumbelliferone

>  <Target> (2,168)
Immunology & Inflammation related

>  <Form> (2,168)
free base

>  <CAS> (2,168)
486-21-5

>  <URL> (2,168)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
2169

>  <Formula> (2,169)
C21H20O11

>  <MolWeight> (2,169)
448.3769

>  <Cat> (2,169)
S9248

>  <Name> (2,169)
Homoorientin

>  <Synonyms> (2,169)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (2,169)
Immunology & Inflammation related

>  <CAS> (2,169)
4261-42-1

>  <URL> (2,169)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9249 Securinine.cdx
csChFnd80/04022413422D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4 17  1  1  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,170)
2170

>  <Formula> (2,170)
C13H15NO2

>  <MolWeight> (2,170)
217.2637

>  <Cat> (2,170)
S9249

>  <Name> (2,170)
Securinine

>  <Target> (2,170)
GABA Receptor

>  <Form> (2,170)
free base

>  <CAS> (2,170)
5610-40-2

>  <URL> (2,170)
https://www.selleckchem.com/products/securinine.html

$$$$
S9252 Corydaline.cdx
csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5050    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    4.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7220    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0765    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  2  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
2171

>  <Formula> (2,171)
C22H27NO4

>  <MolWeight> (2,171)
369.45408

>  <Cat> (2,171)
S9252

>  <Name> (2,171)
Corydaline

>  <Target> (2,171)
AChR

>  <Form> (2,171)
free base

>  <CAS> (2,171)
518-69-4

>  <URL> (2,171)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9263 3-n-Butylphathlide.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4456    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    3.5599    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2381    3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (2,172)
2172

>  <Formula> (2,172)
C12H14O2

>  <MolWeight> (2,172)
190.23836

>  <Cat> (2,172)
S9263

>  <Name> (2,172)
3-n-Butylphathlide

>  <Target> (2,172)
Others

>  <Form> (2,172)
free base

>  <CAS> (2,172)
6066-49-5

>  <URL> (2,172)
https://www.selleckchem.com/products/3-n-butylphathlide.html

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8583    1.3602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4531    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    3.9464    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    2.4216    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,173)
2173

>  <Formula> (2,173)
C17H15ClO7

>  <MolWeight> (2,173)
366.7498

>  <Cat> (2,173)
S9270

>  <Name> (2,173)
Dracohodin perochlorate

>  <Target> (2,173)
Others

>  <Form> (2,173)
free base

>  <CAS> (2,173)
125536-25-6

>  <URL> (2,173)
https://www.selleckchem.com/products/dracohodin-perochlorate.html

$$$$
S9281 Peimine.cdx
csChFnd80/04022413422D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 29 31  1  1  0  0  0
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M  END
>  <Mol_ID> (2,174)
2174

>  <Formula> (2,174)
C27H45NO3

>  <MolWeight> (2,174)
431.6511

>  <Cat> (2,174)
S9281

>  <Name> (2,174)
Peimine

>  <Synonyms> (2,174)
Verticine, Wanpeinine A

>  <Target> (2,174)
Immunology & Inflammation related

>  <Form> (2,174)
free base

>  <CAS> (2,174)
23496-41-5

>  <URL> (2,174)
https://www.selleckchem.com/products/peimine.html

$$$$
S9285 Fargesin.cdx
csChFnd80/04022413422D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 12  7  2  0  0  0  0
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 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,175)
2175

>  <Formula> (2,175)
C21H22O6

>  <MolWeight> (2,175)
370.39578

>  <Cat> (2,175)
S9285

>  <Name> (2,175)
Fargesin

>  <Target> (2,175)
Adrenergic Receptor

>  <Form> (2,175)
free base

>  <CAS> (2,175)
31008-19-2

>  <URL> (2,175)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9288 Casticin.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,176)
2176

>  <Formula> (2,176)
C19H18O8

>  <MolWeight> (2,176)
374.34142

>  <Cat> (2,176)
S9288

>  <Name> (2,176)
Casticin

>  <Synonyms> (2,176)
Vitexicarpin

>  <Target> (2,176)
Immunology & Inflammation related

>  <Form> (2,176)
free base

>  <CAS> (2,176)
479-91-4

>  <URL> (2,176)
https://www.selleckchem.com/products/casticin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/04022413422D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
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 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,177)
2177

>  <Formula> (2,177)
C20H22N2O2

>  <MolWeight> (2,177)
322.40088

>  <Cat> (2,177)
S9294

>  <Name> (2,177)
Gelsemine

>  <Target> (2,177)
GlyR

>  <Form> (2,177)
free base

>  <CAS> (2,177)
509-15-9

>  <URL> (2,177)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9311 Germacrone.cdx
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
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  4  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
2178

>  <Formula> (2,178)
C15H22O

>  <MolWeight> (2,178)
218.33458

>  <Cat> (2,178)
S9311

>  <Name> (2,178)
Germacrone

>  <Target> (2,178)
Immunology & Inflammation related

>  <Form> (2,178)
free base

>  <CAS> (2,178)
6902-91-6

>  <URL> (2,178)
https://www.selleckchem.com/products/germacrone.html

$$$$
S9321 Topotecan.cdx
csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,179)
2179

>  <Formula> (2,179)
C23H23N3O5

>  <MolWeight> (2,179)
421.44582

>  <Cat> (2,179)
S9321

>  <Name> (2,179)
Topotecan

>  <Synonyms> (2,179)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (2,179)
Topoisomerase

>  <Form> (2,179)
free base

>  <CAS> (2,179)
123948-87-8

>  <URL> (2,179)
https://www.selleckchem.com/products/topotecan.html

$$$$
S9326 Scopolamine.cdx
csChFnd80/04022413422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.5551    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3052    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200    0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4135    1.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8952    2.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1200    0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  1  1  0  0  0  0
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  6  8  1  1  0  0  0
  4  9  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 17  1  0  0  0  0
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  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
2180

>  <Formula> (2,180)
C17H21NO4

>  <MolWeight> (2,180)
303.35294

>  <Cat> (2,180)
S9326

>  <Name> (2,180)
Scopolamine

>  <Synonyms> (2,180)
Skopolamin

>  <Target> (2,180)
AChR

>  <Form> (2,180)
free base

>  <CAS> (2,180)
51-34-3

>  <URL> (2,180)
https://www.selleckchem.com/products/scopolamine.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/04022413422D

 71 75  0  0  0  0  0  0  0  0999 V2000
   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1209    5.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 71  1  0  0  0  0
M  END
>  <Mol_ID> (2,181)
2181

>  <Formula> (2,181)
C49H66N10O10S2

>  <MolWeight> (2,181)
1019.23934

>  <Cat> (2,181)
P1017

>  <Name> (2,181)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (2,181)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (2,181)
Acetate

>  <CAS> (2,181)
79517-01-4

>  <URL> (2,181)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/04022413422D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,182)
2182

>  <Formula> (2,182)
C20H26N2O2

>  <MolWeight> (2,182)
326.43264

>  <Cat> (2,182)
S5371

>  <Name> (2,182)
Ajmaline

>  <Synonyms> (2,182)
Cardiorythmine, Tachmalin

>  <Target> (2,182)
Potassium Channel

>  <Form> (2,182)
free base

>  <CAS> (2,182)
4360-12-7

>  <URL> (2,182)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/04022413422D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
2183

>  <Formula> (2,183)
C6H12ClNO3

>  <MolWeight> (2,183)
181.61738

>  <Cat> (2,183)
S5372

>  <Name> (2,183)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (2,183)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (2,183)
Others

>  <Form> (2,183)
free base

>  <CAS> (2,183)
79416-27-6

>  <URL> (2,183)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    9.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  6  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 16 10  2  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 19 15  2  0  0  0  0
 21 16  1  0  0  0  0
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 22 18  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
2184

>  <Formula> (2,184)
C20H21N3O

>  <MolWeight> (2,184)
319.40024

>  <Cat> (2,184)
S5385

>  <Name> (2,184)
Imidafenacin

>  <Synonyms> (2,184)
KRP-197, ONO-8025

>  <Target> (2,184)
AChR

>  <Form> (2,184)
free base

>  <CAS> (2,184)
170105-16-5

>  <URL> (2,184)
https://www.selleckchem.com/products/imidafenacin.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2185

>  <Formula> (2,185)
C18H19Cl2NS

>  <MolWeight> (2,185)
352.32116

>  <Cat> (2,185)
S5399

>  <Name> (2,185)
Chlorprothixene hydrochloride

>  <Synonyms> (2,185)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (2,185)
Dopamine Receptor

>  <Form> (2,185)
free base

>  <CAS> (2,185)
6469-93-8

>  <URL> (2,185)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    9.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,186)
2186

>  <Formula> (2,186)
C19H17N2NaO4S

>  <MolWeight> (2,186)
392.40405

>  <Cat> (2,186)
S5418

>  <Name> (2,186)
Parecoxib Sodium

>  <Synonyms> (2,186)
SC-69124 Sodium

>  <Target> (2,186)
COX

>  <Form> (2,186)
free base

>  <CAS> (2,186)
198470-85-8

>  <URL> (2,186)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5531 Doripenem.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,187)
2187

>  <Formula> (2,187)
C15H24N4O6S2

>  <MolWeight> (2,187)
420.50426

>  <Cat> (2,187)
S5531

>  <Name> (2,187)
Doripenem

>  <Synonyms> (2,187)
S 4661

>  <Target> (2,187)
Antibiotics

>  <Form> (2,187)
free base

>  <CAS> (2,187)
148016-81-3

>  <URL> (2,187)
https://www.selleckchem.com/products/doripenem.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/04022413422D

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 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
M  END
>  <Mol_ID> (2,188)
2188

>  <Formula> (2,188)
C36H84N10O38S5

>  <MolWeight> (2,188)
1425.42136

>  <Cat> (2,188)
S5533

>  <Name> (2,188)
Tobramycin sulfate

>  <Target> (2,188)
Antibiotics,Bacterial

>  <Form> (2,188)
free base

>  <CAS> (2,188)
49842-07-1

>  <URL> (2,188)
https://www.selleckchem.com/products/tobramycin-sulfate.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0004    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0626    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,189)
2189

>  <Formula> (2,189)
C24H26N6O3

>  <MolWeight> (2,189)
446.50164

>  <Cat> (2,189)
S5581

>  <Name> (2,189)
Olmesartan

>  <Synonyms> (2,189)
RNH-6270

>  <Target> (2,189)
Angiotensin Receptor

>  <Form> (2,189)
free base

>  <CAS> (2,189)
144689-24-7

>  <URL> (2,189)
https://www.selleckchem.com/products/olmesartan.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
2190

>  <Formula> (2,190)
C20H30O

>  <MolWeight> (2,190)
286.4516

>  <Cat> (2,190)
S5592

>  <Name> (2,190)
Vitamin A

>  <Synonyms> (2,190)
Retinol

>  <Target> (2,190)
Vitamin

>  <Form> (2,190)
free base

>  <CAS> (2,190)
68-26-8

>  <URL> (2,190)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    3.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7632    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 13  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
2191

>  <Formula> (2,191)
C23H26N2O2

>  <MolWeight> (2,191)
362.46474

>  <Cat> (2,191)
S5238

>  <Name> (2,191)
Solifenacin (YM905)

>  <Target> (2,191)
AChR

>  <Form> (2,191)
free base

>  <CAS> (2,191)
242478-37-1

>  <URL> (2,191)
https://www.selleckchem.com/products/solifenacin.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    3.9478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
  6 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
2192

>  <Formula> (2,192)
C17H15FN6O3

>  <MolWeight> (2,192)
370.3378032

>  <Cat> (2,192)
S5278

>  <Name> (2,192)
Tedizolid (TR-700)

>  <Target> (2,192)
Antibiotics,Bacterial

>  <CAS> (2,192)
856866-72-3

>  <URL> (2,192)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/04022413422D

 72 73  0  0  0  0  0  0  0  0999 V2000
    9.8170    6.4624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8170    7.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0260    5.7565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    5.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    8.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    8.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2424    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    9.9541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2424    7.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2424    3.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8170    3.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828    5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    7.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,193)
2193

>  <Formula> (2,193)
C52H97NO18S

>  <MolWeight> (2,193)
1056.38748

>  <Cat> (2,193)
S5532

>  <Name> (2,193)
Erythromycin estolate

>  <Synonyms> (2,193)
Lubomycine B

>  <Target> (2,193)
Bacterial

>  <Form> (2,193)
free base

>  <CAS> (2,193)
3521-62-8

>  <URL> (2,193)
https://www.selleckchem.com/products/erythromycin-estolate.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (2,194)
2194

>  <Formula> (2,194)
C21H24FN3O4

>  <MolWeight> (2,194)
401.4313632

>  <Cat> (2,194)
S5535

>  <Name> (2,194)
Moxifloxacin

>  <Synonyms> (2,194)
BAY12-8039

>  <Target> (2,194)
Antibiotics,Bacterial

>  <Form> (2,194)
free base

>  <CAS> (2,194)
151096-09-2

>  <URL> (2,194)
https://www.selleckchem.com/products/moxifloxacin.html

$$$$
S5564 Xylazine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,195)
2195

>  <Formula> (2,195)
C12H16N2S

>  <MolWeight> (2,195)
220.33384

>  <Cat> (2,195)
S5564

>  <Name> (2,195)
Xylazine

>  <Target> (2,195)
Adrenergic Receptor

>  <Form> (2,195)
free base

>  <CAS> (2,195)
7361-61-7

>  <URL> (2,195)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/04022413422D

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A   42
n
M  END
>  <Mol_ID> (2,196)
2196

>  <Formula> (2,196)
C35H58O6R

>  <MolWeight> (2,196)
574.83142

>  <Cat> (2,196)
S5568

>  <Name> (2,196)
Tocofersolan

>  <Synonyms> (2,196)
Tocophersolan

>  <Target> (2,196)
Vitamin

>  <Form> (2,196)
free base

>  <CAS> (2,196)
9002-96-4

>  <URL> (2,196)
https://www.selleckchem.com/products/tocofersolan.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,197)
2197

>  <Formula> (2,197)
C21H20ClN3O3S

>  <MolWeight> (2,197)
429.9198

>  <Cat> (2,197)
S5627

>  <Name> (2,197)
Amsacrine hydrochloride

>  <Synonyms> (2,197)
m-AMSA, acridinyl anisidide

>  <Target> (2,197)
Topoisomerase

>  <Form> (2,197)
free base

>  <CAS> (2,197)
54301-15-4

>  <URL> (2,197)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,198)
2198

>  <Formula> (2,198)
C25H36N2O6

>  <MolWeight> (2,198)
460.56314

>  <Cat> (2,198)
S5701

>  <Name> (2,198)
Alvimopan dihydrate (LY246736 dihydrate)

>  <Target> (2,198)
Opioid Receptor

>  <Form> (2,198)
free base

>  <CAS> (2,198)
170098-38-1

>  <URL> (2,198)
https://www.selleckchem.com/products/alvimopan-dihydrate.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,199)
2199

>  <Formula> (2,199)
C38H54N2O10S2

>  <MolWeight> (2,199)
762.97276

>  <Cat> (2,199)
S9500

>  <Name> (2,199)
Valbenazine tosylate

>  <Synonyms> (2,199)
NBI-98854

>  <Target> (2,199)
VMAT

>  <Form> (2,199)
free base

>  <CAS> (2,199)
1639208-54-0

>  <URL> (2,199)
https://www.selleckchem.com/products/valbenazine-tosylate.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,200)
2200

>  <Formula> (2,200)
C37H46NNaO12

>  <MolWeight> (2,200)
719.75041

>  <Cat> (2,200)
S5054

>  <Name> (2,200)
Rifamycin sodium salt

>  <Target> (2,200)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <CAS> (2,200)
14897-39-3

>  <URL> (2,200)
https://www.selleckchem.com/products/rifamycin-sodium-salt.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
2201

>  <Formula> (2,201)
C15H22N2O

>  <MolWeight> (2,201)
246.34798

>  <Cat> (2,201)
S5392

>  <Name> (2,201)
Mepivacaine

>  <Synonyms> (2,201)
Carbocaine

>  <Target> (2,201)
Others

>  <Form> (2,201)
free base

>  <CAS> (2,201)
96-88-8

>  <URL> (2,201)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,202)
2202

>  <Formula> (2,202)
C17H19F2N3O3

>  <MolWeight> (2,202)
351.3478664

>  <Cat> (2,202)
S5491

>  <Name> (2,202)
Lomefloxacin

>  <Synonyms> (2,202)
SC47111A

>  <Target> (2,202)
Antibiotics,Bacterial

>  <Form> (2,202)
free base

>  <CAS> (2,202)
98079-51-7

>  <URL> (2,202)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6072    1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,203)
2203

>  <Formula> (2,203)
C9H12N2O5

>  <MolWeight> (2,203)
228.20198

>  <Cat> (2,203)
S5505

>  <Name> (2,203)
2¡¯-deoxyuridine

>  <Synonyms> (2,203)
dU, 2'-dU

>  <Target> (2,203)
DNA/RNA Synthesis

>  <CAS> (2,203)
951-78-0

>  <URL> (2,203)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/04022413422D

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   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2204

>  <Formula> (2,204)
C26H33NO9

>  <MolWeight> (2,204)
503.54152

>  <Cat> (2,204)
S5507

>  <Name> (2,204)
Trimebutine maleate

>  <Synonyms> (2,204)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (2,204)
Opioid Receptor

>  <CAS> (2,204)
34140-59-5

>  <URL> (2,204)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
   11.9156    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,205)
2205

>  <Formula> (2,205)
C17H13N3O5S2

>  <MolWeight> (2,205)
403.43222

>  <Cat> (2,205)
S5700

>  <Name> (2,205)
Phthalylsulfathiazole

>  <Synonyms> (2,205)
Sulfathalidine

>  <Target> (2,205)
Anti-infection

>  <Form> (2,205)
free base

>  <CAS> (2,205)
85-73-4

>  <URL> (2,205)
https://www.selleckchem.com/products/phthalylsulfathiazole.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/04022413422D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,206)
2206

>  <Formula> (2,206)
C24H29N2O8PR

>  <MolWeight> (2,206)
504.469421

>  <Cat> (2,206)
S5703

>  <Name> (2,206)
Carvedilol Phosphate

>  <Target> (2,206)
Adrenergic Receptor

>  <Form> (2,206)
Phosphate

>  <CAS> (2,206)
610309-89-2

>  <URL> (2,206)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,207)
2207

>  <Formula> (2,207)
C127H203N45O39S3

>  <MolWeight> (2,207)
3080.44382

>  <Cat> (2,207)
P1087

>  <Name> (2,207)
Carperitide?Acetate (alpha-human atrial natriuretic peptide)

>  <Target> (2,207)
Others

>  <Form> (2,207)
free base

>  <CAS> (2,207)
89213-87-6

>  <URL> (2,207)
https://www.selleckchem.com/products/carperitide-acetate.html

$$$$
S5288 Estropipate.cdx
csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,208)
2208

>  <Formula> (2,208)
C22H32N2O5S

>  <MolWeight> (2,208)
436.56488

>  <Cat> (2,208)
S5288

>  <Name> (2,208)
Estropipate

>  <Synonyms> (2,208)
Piperazine estrone sulfate, Estrone sulfate piperazine salt, Pipestrone

>  <Target> (2,208)
Estrogen/progestogen Receptor

>  <CAS> (2,208)
7280-37-7

>  <URL> (2,208)
https://www.selleckchem.com/products/estropipate.html

$$$$
S5395 Phenolphthalein.cdx
csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.7582    5.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9817    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    3.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
2209

>  <Formula> (2,209)
C20H14O4

>  <MolWeight> (2,209)
318.32276

>  <Cat> (2,209)
S5395

>  <Name> (2,209)
Phenolphthalein

>  <Synonyms> (2,209)
Phthalimetten

>  <Target> (2,209)
Dyes

>  <Form> (2,209)
free base

>  <CAS> (2,209)
77-09-8

>  <URL> (2,209)
https://www.selleckchem.com/products/phenolphthalein.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2210

>  <Formula> (2,210)
C22H30Cl2N10

>  <MolWeight> (2,210)
505.4466

>  <Cat> (2,210)
S5397

>  <Name> (2,210)
Chlorhexidine

>  <Target> (2,210)
Anti-infection

>  <Form> (2,210)
free base

>  <CAS> (2,210)
55-56-1

>  <URL> (2,210)
https://www.selleckchem.com/products/chlorhexidine.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
2211

>  <Formula> (2,211)
C25H33Cl2N5O2

>  <MolWeight> (2,211)
506.46782

>  <Cat> (2,211)
S5398

>  <Name> (2,211)
Nefazodone hydrochloride

>  <Synonyms> (2,211)
BMY-13754-1

>  <Target> (2,211)
5-HT Receptor

>  <Form> (2,211)
free base

>  <CAS> (2,211)
82752-99-6

>  <URL> (2,211)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.7652    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2456    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
2212

>  <Formula> (2,212)
C27H44O2

>  <MolWeight> (2,212)
400.63706

>  <Cat> (2,212)
S5477

>  <Name> (2,212)
Gefarnate

>  <Synonyms> (2,212)
Geranyl farnesylacetate

>  <Target> (2,212)
Others

>  <Form> (2,212)
free base

>  <CAS> (2,212)
51-77-4

>  <URL> (2,212)
https://www.selleckchem.com/products/gefarnate.html

$$$$
S5702 Fenipentol.cdx
csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4316    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8598    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2213

>  <Formula> (2,213)
C11H16O

>  <MolWeight> (2,213)
164.24414

>  <Cat> (2,213)
S5702

>  <Name> (2,213)
Fenipentol

>  <Synonyms> (2,213)
1-phenylpentan-1-ol, 1-Phenyl-1-pentanol, 1-Phenylpentanol

>  <Target> (2,213)
Others

>  <Form> (2,213)
free base

>  <CAS> (2,213)
583-03-9

>  <URL> (2,213)
https://www.selleckchem.com/products/fenipentol.html

$$$$
S9327 Carboprost.cdx
csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    9.6778    7.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    6.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9587    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0152    9.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3596    4.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1009    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 11 15  1  1  0  0  0
 14 25  1  6  0  0  0
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 10  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,214)
2214

>  <Formula> (2,214)
C21H36O5

>  <MolWeight> (2,214)
368.50754

>  <Cat> (2,214)
S9327

>  <Name> (2,214)
Carboprost

>  <Target> (2,214)
Prostaglandin Receptor

>  <Form> (2,214)
free base

>  <CAS> (2,214)
35700-23-3

>  <URL> (2,214)
https://www.selleckchem.com/products/carboprost.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2215

>  <Formula> (2,215)
C14H14N2O

>  <MolWeight> (2,215)
226.27376

>  <Cat> (2,215)
S5416

>  <Name> (2,215)
Metyrapone

>  <Synonyms> (2,215)
NSC-25265, SU-4885

>  <Target> (2,215)
P450 (e.g. CYP17)

>  <Form> (2,215)
free base

>  <CAS> (2,215)
54-36-4

>  <URL> (2,215)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2684    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3332    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3332    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9779    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4008    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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 10 14  2  0  0  0  0
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 18 20  2  0  0  0  0
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 21 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
2216

>  <Formula> (2,216)
C27H30O6

>  <MolWeight> (2,216)
450.5235

>  <Cat> (2,216)
S5450

>  <Name> (2,216)
Sofalcone

>  <Synonyms> (2,216)
SU-88

>  <Target> (2,216)
Others

>  <Form> (2,216)
free base

>  <CAS> (2,216)
64506-49-6

>  <URL> (2,216)
https://www.selleckchem.com/products/sofalcone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/04022413422D

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   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (2,217)
2217

>  <Formula> (2,217)
C25H26N9NaO8S2

>  <MolWeight> (2,217)
667.64921

>  <Cat> (2,217)
S5487

>  <Name> (2,217)
Cefoperazone sodium

>  <Synonyms> (2,217)
CP 52640-2

>  <Target> (2,217)
Antibiotics,Bacterial

>  <Form> (2,217)
free base

>  <CAS> (2,217)
62893-20-3

>  <URL> (2,217)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/04022413422D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,218)
2218

>  <Formula> (2,218)
C20H12O5

>  <MolWeight> (2,218)
332.30628

>  <Cat> (2,218)
S5488

>  <Name> (2,218)
Fluorescein

>  <Synonyms> (2,218)
Solvent Yellow 94, Resorcinolphthalein, Yellow fluorescein

>  <Target> (2,218)
Dyes

>  <Form> (2,218)
free base

>  <CAS> (2,218)
2321-07-5

>  <URL> (2,218)
https://www.selleckchem.com/products/fluorescein.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/04022413422D

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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,219)
2219

>  <Formula> (2,219)
C15H18N4O8S2

>  <MolWeight> (2,219)
446.45542

>  <Cat> (2,219)
S3623

>  <Name> (2,219)
Ceftibuten dihydrate

>  <Synonyms> (2,219)
Sch-39720 dihydrate

>  <Target> (2,219)
Bacterial

>  <CAS> (2,219)
118081-34-8

>  <URL> (2,219)
https://www.selleckchem.com/products/ceftibuten-dihydrate.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3979    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    7.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
2220

>  <Formula> (2,220)
C8H10N2O3S

>  <MolWeight> (2,220)
214.2416

>  <Cat> (2,220)
S5546

>  <Name> (2,220)
Sulfacetamide

>  <Synonyms> (2,220)
Acetosulfamine

>  <Target> (2,220)
Bacterial

>  <Form> (2,220)
free base

>  <CAS> (2,220)
144-80-9

>  <URL> (2,220)
https://www.selleckchem.com/products/sulfacetamide.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/04022413422D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5392    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
  8 14  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
2221

>  <Formula> (2,221)
C20H28FN3O6

>  <MolWeight> (2,221)
425.4512232

>  <Cat> (2,221)
S5601

>  <Name> (2,221)
Balofloxacin Dihydrate

>  <Synonyms> (2,221)
Neuroquinoron

>  <Target> (2,221)
Antibiotics

>  <Form> (2,221)
free base

>  <CAS> (2,221)
151060-21-8

>  <URL> (2,221)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/04022413422D

 23 19  0  0  0  0  0  0  0  0999 V2000
    9.7210    4.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636    3.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    7.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.5998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0999    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    2.1092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6751    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    4.1627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8125    5.6355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1043    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7708    2.1355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,222)
2222

>  <Formula> (2,222)
C10H13N2Na3O8

>  <MolWeight> (2,222)
358.18813

>  <Cat> (2,222)
S5706

>  <Name> (2,222)
Edetate Trisodium

>  <Synonyms> (2,222)
EDTA Trisodium, ethylenediaminetetraacetic acid Trisodium

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
150-38-9

>  <URL> (2,222)
https://www.selleckchem.com/products/edetate-trisodium.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178    2.9106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
2223

>  <Formula> (2,223)
C14H9N4NaO5

>  <MolWeight> (2,223)
336.23483

>  <Cat> (2,223)
S5478

>  <Name> (2,223)
Dantrolene sodium

>  <Synonyms> (2,223)
F 440

>  <Target> (2,223)
ADC Cytotoxin,Calcium Channel

>  <Form> (2,223)
free base

>  <CAS> (2,223)
14663-23-1

>  <URL> (2,223)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
2224

>  <Formula> (2,224)
C17H26N2O

>  <MolWeight> (2,224)
274.40114

>  <Cat> (2,224)
S5504

>  <Name> (2,224)
Ropivacaine

>  <Target> (2,224)
Others

>  <CAS> (2,224)
84057-95-4

>  <URL> (2,224)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,225)
2225

>  <Formula> (2,225)
C14H28O2

>  <MolWeight> (2,225)
228.37092

>  <Cat> (2,225)
S5617

>  <Name> (2,225)
Myristic Acid

>  <Synonyms> (2,225)
Tetradecanoic acid

>  <Target> (2,225)
Src

>  <Form> (2,225)
free base

>  <CAS> (2,225)
544-63-8

>  <URL> (2,225)
https://www.selleckchem.com/products/myristic-acid.html

$$$$
S5619 Betahistine.cdx
csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,226)
2226

>  <Formula> (2,226)
C8H12N2

>  <MolWeight> (2,226)
136.19428

>  <Cat> (2,226)
S5619

>  <Name> (2,226)
Betahistine

>  <Target> (2,226)
Histamine Receptor

>  <Form> (2,226)
free base

>  <CAS> (2,226)
5638-76-6

>  <URL> (2,226)
https://www.selleckchem.com/products/betahistine.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/04022413422D

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.9108    7.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    8.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1536    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    8.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1527    9.1568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4038    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8055    7.0059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1560   10.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    7.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0195    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943    6.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657    4.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    8.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   10.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2408    5.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5798    8.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5370    4.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    8.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    9.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9094    8.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949   10.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1997    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049   11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5246   10.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2108    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   10.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   10.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    9.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 31  2  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  1  0  0  0  0
  2 49  1  6  0  0  0
M  END
>  <Mol_ID> (2,227)
2227

>  <Formula> (2,227)
C27H39Cl2N9O7S3

>  <MolWeight> (2,227)
768.75566

>  <Cat> (2,227)
S5637

>  <Name> (2,227)
Cefotiam Hexetil Hydrochloride

>  <Target> (2,227)
Antibiotics,Bacterial

>  <Form> (2,227)
free base

>  <CAS> (2,227)
95789-30-3

>  <URL> (2,227)
https://www.selleckchem.com/products/cefotiam-hexetil-hydrochloride.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1127    2.7993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7558    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    3.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    4.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468   10.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    7.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1124    6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3176    7.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8422    8.9790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4296    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4297    2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7344    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7389    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459    0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.3276    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 23  1  0  0  0  0
 32 24  1  0  0  0  0
 27 35  1  0  0  0  0
 35  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,228)
2228

>  <Formula> (2,228)
C19H18ClN9O5S2

>  <MolWeight> (2,228)
551.98652

>  <Cat> (2,228)
S5638

>  <Name> (2,228)
Cefozopran hydrochloride

>  <Target> (2,228)
Bacterial

>  <Form> (2,228)
free base

>  <CAS> (2,228)
113981-44-5

>  <URL> (2,228)
https://www.selleckchem.com/products/cefozopran-hydrochloride.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,229)
2229

>  <Formula> (2,229)
C28H31ClN2O3

>  <MolWeight> (2,229)
479.01034

>  <Cat> (2,229)
S5641

>  <Name> (2,229)
Rhodamine B

>  <Target> (2,229)
Dyes

>  <CAS> (2,229)
81-88-9

>  <URL> (2,229)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S9046 Berberine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,230)
2230

>  <Formula> (2,230)
C20H18NO4+

>  <MolWeight> (2,230)
336.36122

>  <Cat> (2,230)
S9046

>  <Name> (2,230)
Berberine

>  <Synonyms> (2,230)
Umbellatine

>  <Target> (2,230)
Bacterial

>  <Form> (2,230)
free base

>  <CAS> (2,230)
2086-83-1

>  <URL> (2,230)
https://www.selleckchem.com/products/berberine.html

$$$$
S5653 Indigo carmine.cdx
csChFnd80/04022413422D

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   10.6884    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8466    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8466    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9102    5.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8125    0.5788    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,231)
2231

>  <Formula> (2,231)
C16H8N2Na2O8S2

>  <MolWeight> (2,231)
466.35286

>  <Cat> (2,231)
S5653

>  <Name> (2,231)
Indigo carmine

>  <Synonyms> (2,231)
Indigotine, 5,5¡ä-indigodisulfonic acid sodium salt, Brilliant Indigo

>  <Target> (2,231)
Others

>  <Form> (2,231)
free base

>  <CAS> (2,231)
860-22-0

>  <URL> (2,231)
https://www.selleckchem.com/products/indigo-carmine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04022413422D

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    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,232)
2232

>  <Formula> (2,232)
C13H18Br2N2O

>  <MolWeight> (2,232)
378.10282

>  <Cat> (2,232)
S5710

>  <Name> (2,232)
Ambroxol

>  <Target> (2,232)
Sodium Channel

>  <CAS> (2,232)
18683-91-5

>  <URL> (2,232)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S9024 AKBA.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,233)
2233

>  <Formula> (2,233)
C32H48O5

>  <MolWeight> (2,233)
512.72052

>  <Cat> (2,233)
S9024

>  <Name> (2,233)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (2,233)
FA42758

>  <Target> (2,233)
Lipoxygenase

>  <CAS> (2,233)
67416-61-9

>  <URL> (2,233)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/04022413422D

 25 30  0  0  0  0  0  0  0  0999 V2000
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    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821    5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,234)
2234

>  <Formula> (2,234)
C20H14NO4+

>  <MolWeight> (2,234)
332.32946

>  <Cat> (2,234)
S9032

>  <Name> (2,234)
Sanguinarine

>  <Synonyms> (2,234)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (2,234)
Immunology & Inflammation related

>  <Form> (2,234)
free base

>  <CAS> (2,234)
2447-54-3

>  <URL> (2,234)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    5.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
2235

>  <Formula> (2,235)
C16H10O7

>  <MolWeight> (2,235)
314.2464

>  <Cat> (2,235)
S9042

>  <Name> (2,235)
Wedelolactone

>  <Synonyms> (2,235)
FW73945

>  <Target> (2,235)
Caspase,I¦ÊB/IKK

>  <Form> (2,235)
free base

>  <CAS> (2,235)
524-12-9

>  <URL> (2,235)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9019 Quillaic acid.cdx
csChFnd80/04022413422D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3247    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6994    6.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6392    5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    7.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    6.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    3.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284    4.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 24  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
  5 34  2  0  0  0  0
 15 35  1  6  0  0  0
  1 36  1  1  0  0  0
 29 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,236)
2236

>  <Formula> (2,236)
C30H46O5

>  <MolWeight> (2,236)
486.68324

>  <Cat> (2,236)
S9019

>  <Name> (2,236)
Quillaic acid

>  <Synonyms> (2,236)
FQ74391

>  <Target> (2,236)
Immunology & Inflammation related

>  <Form> (2,236)
free base

>  <CAS> (2,236)
631-01-6

>  <URL> (2,236)
https://www.selleckchem.com/products/quillaic-acid.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
2237

>  <Formula> (2,237)
C17H24Cl2N4O

>  <MolWeight> (2,237)
371.30466

>  <Cat> (2,237)
S5663

>  <Name> (2,237)
Minaprine dihydrochloride

>  <Target> (2,237)
MAO

>  <Form> (2,237)
free base

>  <CAS> (2,237)
25905-77-5

>  <URL> (2,237)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/04022413422D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
2238

>  <Formula> (2,238)
C3H9NO3

>  <MolWeight> (2,238)
107.10846

>  <Cat> (2,238)
S5625

>  <Name> (2,238)
Ammonium lactate

>  <Synonyms> (2,238)
Lac-hydrin

>  <Target> (2,238)
Bacterial

>  <Form> (2,238)
free base

>  <CAS> (2,238)
515-98-0

>  <URL> (2,238)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5680 (-)-Verbenone.cdx
csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6005    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0257    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,239)
2239

>  <Formula> (2,239)
C10H14O

>  <MolWeight> (2,239)
150.21756

>  <Cat> (2,239)
S5680

>  <Name> (2,239)
(-)-Verbenone

>  <Synonyms> (2,239)
2-Pinen-4-one

>  <Target> (2,239)
Others

>  <Form> (2,239)
free base

>  <CAS> (2,239)
1196-01-6

>  <URL> (2,239)
https://www.selleckchem.com/products/verbenone.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,240)
2240

>  <Formula> (2,240)
C44H43ClN2O8

>  <MolWeight> (2,240)
763.27382

>  <Cat> (2,240)
S5649

>  <Name> (2,240)
Hydroxyzine pamoate

>  <Target> (2,240)
Histamine Receptor

>  <Form> (2,240)
free base

>  <CAS> (2,240)
10246-75-0

>  <URL> (2,240)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/04022413422D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
2241

>  <Formula> (2,241)
CH10Cl2Na2O10P2

>  <MolWeight> (2,241)
360.917162

>  <Cat> (2,241)
S5660

>  <Name> (2,241)
Clodronate disodium tetrahydrate

>  <Synonyms> (2,241)
clodronic acid disodium tetrahydrate

>  <Target> (2,241)
Others

>  <Form> (2,241)
free base

>  <CAS> (2,241)
88416-50-6

>  <URL> (2,241)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,242)
2242

>  <Formula> (2,242)
C13H22N4O3S

>  <MolWeight> (2,242)
314.40378

>  <Cat> (2,242)
S5662

>  <Name> (2,242)
Ranitidine

>  <Synonyms> (2,242)
AH-19065

>  <Target> (2,242)
Histamine Receptor

>  <Form> (2,242)
free base

>  <CAS> (2,242)
66357-35-5

>  <URL> (2,242)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,243)
2243

>  <Formula> (2,243)
C18H24ClNO

>  <MolWeight> (2,243)
305.84226

>  <Cat> (2,243)
S5664

>  <Name> (2,243)
Orphenadrine Hydrochloride

>  <Target> (2,243)
NMDAR

>  <Form> (2,243)
free base

>  <CAS> (2,243)
341-69-5

>  <URL> (2,243)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
2244

>  <Formula> (2,244)
C13H10Cl2O2

>  <MolWeight> (2,244)
269.1233

>  <Cat> (2,244)
S5724

>  <Name> (2,244)
Dichlorophen

>  <Synonyms> (2,244)
Dichlorophene, Bis(5-chloro-2-hydroxyphenyl)methane

>  <Target> (2,244)
Fungal

>  <Form> (2,244)
free base

>  <CAS> (2,244)
97-23-4

>  <URL> (2,244)
https://www.selleckchem.com/products/dichlorophene.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,245)
2245

>  <Formula> (2,245)
C10H18O4

>  <MolWeight> (2,245)
202.24752

>  <Cat> (2,245)
S5732

>  <Name> (2,245)
Sebacic acid

>  <Synonyms> (2,245)
1,8-Octanedicarboxylic acid

>  <Target> (2,245)
Others

>  <Form> (2,245)
free base

>  <CAS> (2,245)
111-20-6

>  <URL> (2,245)
https://www.selleckchem.com/products/sebacic-acid.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,246)
2246

>  <Formula> (2,246)
C18H36O2

>  <MolWeight> (2,246)
284.47724

>  <Cat> (2,246)
S5733

>  <Name> (2,246)
Stearic acid

>  <Synonyms> (2,246)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (2,246)
Others

>  <Form> (2,246)
free base

>  <CAS> (2,246)
57-11-4

>  <URL> (2,246)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
2247

>  <Formula> (2,247)
C5H11NO2S

>  <MolWeight> (2,247)
149.21134

>  <Cat> (2,247)
S9344

>  <Name> (2,247)
DL-Methionine

>  <Target> (2,247)
Antiviral

>  <Form> (2,247)
free base

>  <CAS> (2,247)
59-51-8

>  <URL> (2,247)
https://www.selleckchem.com/products/dl-methionine.html

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/04022413422D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
2248

>  <Formula> (2,248)
C18H42O21

>  <MolWeight> (2,248)
594.51348

>  <Cat> (2,248)
S9349

>  <Name> (2,248)
D-(+)-Raffinose pentahydrate

>  <Target> (2,248)
Others

>  <Form> (2,248)
free base

>  <CAS> (2,248)
17629-30-0

>  <URL> (2,248)
https://www.selleckchem.com/products/d-r-affinose-pentahydrate.html

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
2249

>  <Formula> (2,249)
C10H15N5O4

>  <MolWeight> (2,249)
269.2572

>  <Cat> (2,249)
S9351

>  <Name> (2,249)
2'-Deoxyadenosine monohydrate

>  <Target> (2,249)
Others

>  <Form> (2,249)
free base

>  <CAS> (2,249)
16373-93-6

>  <URL> (2,249)
https://www.selleckchem.com/products/2-deoxyadenosine-monohydrate.html

$$$$
S9353 L-serine.cdx
csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
2250

>  <Formula> (2,250)
C3H7NO3

>  <MolWeight> (2,250)
105.09258

>  <Cat> (2,250)
S9353

>  <Name> (2,250)
L-serine

>  <Target> (2,250)
Others

>  <Form> (2,250)
free base

>  <CAS> (2,250)
56-45-1

>  <URL> (2,250)
https://www.selleckchem.com/products/l-serine.html

$$$$
S9373 Neryl acetate.cdx
csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0639    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,251)
2251

>  <Formula> (2,251)
C12H20O2

>  <MolWeight> (2,251)
196.286

>  <Cat> (2,251)
S9373

>  <Name> (2,251)
Neryl acetate

>  <Synonyms> (2,251)
Nerol acetate, Acetic acid neryl ester, cis-Geranyl acetate

>  <Target> (2,251)
Others

>  <Form> (2,251)
free base

>  <CAS> (2,251)
141-12-8

>  <URL> (2,251)
https://www.selleckchem.com/products/neryl-acetate.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,252)
2252

>  <Formula> (2,252)
C7H7O6P

>  <MolWeight> (2,252)
218.100641

>  <Cat> (2,252)
S5729

>  <Name> (2,252)
Fosfosal

>  <Synonyms> (2,252)
2-phosphonoxy benzoic acid

>  <Target> (2,252)
Immunology & Inflammation related

>  <Form> (2,252)
free base

>  <CAS> (2,252)
6064-83-1

>  <URL> (2,252)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
2253

>  <Formula> (2,253)
C15H22O5

>  <MolWeight> (2,253)
282.33218

>  <Cat> (2,253)
S9338

>  <Name> (2,253)
Octyl gallate

>  <Synonyms> (2,253)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (2,253)
Others

>  <Form> (2,253)
free base

>  <CAS> (2,253)
1034-01-1

>  <URL> (2,253)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6359    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,254)
2254

>  <Formula> (2,254)
C10H8O4

>  <MolWeight> (2,254)
192.16812

>  <Cat> (2,254)
S9380

>  <Name> (2,254)
5,7-Dihydroxy-4-methylcoumarin

>  <Target> (2,254)
Others

>  <Form> (2,254)
free base

>  <CAS> (2,254)
2107-76-8

>  <URL> (2,254)
https://www.selleckchem.com/products/dihydroxy-4-methylcoumarin.html

$$$$
S9382 Thymine.cdx
csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
2255

>  <Formula> (2,255)
C5H6N2O2

>  <MolWeight> (2,255)
126.11334

>  <Cat> (2,255)
S9382

>  <Name> (2,255)
Thymine

>  <Synonyms> (2,255)
5-methyluracil

>  <Target> (2,255)
DNA/RNA Synthesis

>  <Form> (2,255)
free base

>  <CAS> (2,255)
65-71-4

>  <URL> (2,255)
https://www.selleckchem.com/products/thymine.html

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
2256

>  <Formula> (2,256)
C17H34O2

>  <MolWeight> (2,256)
270.45066

>  <Cat> (2,256)
S9383

>  <Name> (2,256)
Methyl palmitate

>  <Synonyms> (2,256)
Methyl hexadecanoate, Palmitic acid methyl ester

>  <Target> (2,256)
Others

>  <Form> (2,256)
free base

>  <CAS> (2,256)
112-39-0

>  <URL> (2,256)
https://www.selleckchem.com/products/methyl-palmitate.html

$$$$
S4281 Tasimelteon.cdx
csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.7552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    5.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4621    5.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    5.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
 10  4  1  1  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,257)
2257

>  <Formula> (2,257)
C15H19NO2

>  <MolWeight> (2,257)
245.31686

>  <Cat> (2,257)
S4281

>  <Name> (2,257)
Tasimelteon

>  <Synonyms> (2,257)
BMS 214778, VEC 162

>  <Target> (2,257)
MT Receptor

>  <Form> (2,257)
free base

>  <CAS> (2,257)
609799-22-6

>  <URL> (2,257)
https://www.selleckchem.com/products/tasimelteon.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,258)
2258

>  <Formula> (2,258)
C19H21ClNNaO7

>  <MolWeight> (2,258)
433.81531

>  <Cat> (2,258)
S5010

>  <Name> (2,258)
Indometacin Sodium

>  <Synonyms> (2,258)
Indomethacin Sodium

>  <Target> (2,258)
COX

>  <Form> (2,258)
sodium salt trihydrate

>  <CAS> (2,258)
74252-25-8

>  <URL> (2,258)
https://www.selleckchem.com/products/indometacin-sodium.html

$$$$
S5067 Losartan.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,259)
2259

>  <Formula> (2,259)
C22H23ClN6O

>  <MolWeight> (2,259)
422.91062

>  <Cat> (2,259)
S5067

>  <Name> (2,259)
Losartan

>  <Synonyms> (2,259)
DuP-753

>  <Target> (2,259)
Angiotensin Receptor

>  <Form> (2,259)
free base

>  <CAS> (2,259)
114798-26-4

>  <URL> (2,259)
https://www.selleckchem.com/products/losartan.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (2,260)
2260

>  <Formula> (2,260)
C32H46N8O6S2

>  <MolWeight> (2,260)
702.88764

>  <Cat> (2,260)
S5203

>  <Name> (2,260)
Sulbutiamine

>  <Synonyms> (2,260)
Bisibutiamine, Vitaberin, Youvitan

>  <Target> (2,260)
Vitamin

>  <Form> (2,260)
free base

>  <CAS> (2,260)
3286-46-2

>  <URL> (2,260)
https://www.selleckchem.com/products/sulbutiamine.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,261)
2261

>  <Formula> (2,261)
C23H30N2O10

>  <MolWeight> (2,261)
494.4917

>  <Cat> (2,261)
S5217

>  <Name> (2,261)
Arformoterol Tartrate

>  <Synonyms> (2,261)
(R, R)-Formoterol

>  <Target> (2,261)
Adrenergic Receptor

>  <Form> (2,261)
Tartrate

>  <CAS> (2,261)
200815-49-2

>  <URL> (2,261)
https://www.selleckchem.com/products/arformoterol-tartrate.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,262)
2262

>  <Formula> (2,262)
C43H44ClFN4O11S3

>  <MolWeight> (2,262)
943.4760632

>  <Cat> (2,262)
S5241

>  <Name> (2,262)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,262)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (2,262)
HER2

>  <Form> (2,262)
ditosylate monohydrate

>  <CAS> (2,262)
388082-78-8

>  <URL> (2,262)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
   13.4033    2.6178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,263)
2263

>  <Formula> (2,263)
C22H27Cl2N7O2S

>  <MolWeight> (2,263)
524.46648

>  <Cat> (2,263)
S5254

>  <Name> (2,263)
Dasatinib hydrochloride

>  <Synonyms> (2,263)
BMS-354825 HCl

>  <Target> (2,263)
Bcr-Abl,kit,Src

>  <Form> (2,263)
hydrochloride

>  <CAS> (2,263)
854001-07-3

>  <URL> (2,263)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,264)
2264

>  <Formula> (2,264)
C26H33ClN2O5

>  <MolWeight> (2,264)
489.00362

>  <Cat> (2,264)
S5728

>  <Name> (2,264)
Delapril Hydrochloride

>  <Synonyms> (2,264)
Alindapril Hydrochloride

>  <Target> (2,264)
ACE,RAAS

>  <Form> (2,264)
hydrochloride

>  <CAS> (2,264)
83435-67-0

>  <URL> (2,264)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,265)
2265

>  <Formula> (2,265)
C40H50N4O6S2

>  <MolWeight> (2,265)
746.9782

>  <Cat> (2,265)
S5730

>  <Name> (2,265)
Alimemazine Tartrate

>  <Synonyms> (2,265)
Trimeprazine Tartrate, Methylpromazine Tartrate

>  <Target> (2,265)
Others

>  <Form> (2,265)
tartrate

>  <CAS> (2,265)
4330-99-8

>  <URL> (2,265)
https://www.selleckchem.com/products/alimemazine-tartrate.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04022413422D

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>  <Mol_ID> (2,266)
2266

>  <Formula> (2,266)
C49H55N9O7

>  <MolWeight> (2,266)
882.0171

>  <Cat> (2,266)
S5652

>  <Name> (2,266)
Elbasvir

>  <Synonyms> (2,266)
MK8742

>  <Target> (2,266)
HCV Protease

>  <Form> (2,266)
free base

>  <CAS> (2,266)
1370468-36-2

>  <URL> (2,266)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,267)
2267

>  <Formula> (2,267)
C24H28N2O3

>  <MolWeight> (2,267)
392.49072

>  <Cat> (2,267)
S5654

>  <Name> (2,267)
Indacaterol

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Adrenergic Receptor

>  <Form> (2,267)
free base

>  <CAS> (2,267)
312753-06-3

>  <URL> (2,267)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,268)
2268

>  <Formula> (2,268)
C17H27NO2

>  <MolWeight> (2,268)
277.40178

>  <Cat> (2,268)
S5655

>  <Name> (2,268)
Venlafaxine

>  <Synonyms> (2,268)
Wy 45030

>  <Target> (2,268)
Serotonin Transporter

>  <CAS> (2,268)
93413-69-5

>  <URL> (2,268)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 19  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,269)
2269

>  <Formula> (2,269)
C22H24N3NaO7S

>  <MolWeight> (2,269)
497.49663

>  <Cat> (2,269)
S5657

>  <Name> (2,269)
Ertapenem sodium

>  <Synonyms> (2,269)
MK826

>  <Target> (2,269)
Antibiotics

>  <Form> (2,269)
sodium salt

>  <CAS> (2,269)
153773-82-1

>  <URL> (2,269)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,270)
2270

>  <Formula> (2,270)
C17H26N4O

>  <MolWeight> (2,270)
302.41454

>  <Cat> (2,270)
S5659

>  <Name> (2,270)
Emedastine

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Histamine Receptor

>  <Form> (2,270)
free base

>  <CAS> (2,270)
87233-61-2

>  <URL> (2,270)
http://selleckchem.com/products/emedastine.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/04022413422D

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  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (2,271)
2271

>  <Formula> (2,271)
C14H12O3S

>  <MolWeight> (2,271)
260.30828

>  <Cat> (2,271)
S5661

>  <Name> (2,271)
Tiaprofenic acid

>  <Synonyms> (2,271)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (2,271)
Immunology & Inflammation related

>  <Form> (2,271)
free base

>  <CAS> (2,271)
33005-95-7

>  <URL> (2,271)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
2272

>  <Formula> (2,272)
C17H23NO4

>  <MolWeight> (2,272)
305.36882

>  <Cat> (2,272)
S5705

>  <Name> (2,272)
Raceanisodamine

>  <Synonyms> (2,272)
7¦Â-Hydroxyhyoscyamine

>  <Target> (2,272)
Others

>  <Form> (2,272)
free base

>  <CAS> (2,272)
17659-49-3

>  <URL> (2,272)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8941    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8266    4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  3  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,273)
2273

>  <Formula> (2,273)
C21H28O2

>  <MolWeight> (2,273)
312.44582

>  <Cat> (2,273)
S5709

>  <Name> (2,273)
Norgestrel

>  <Synonyms> (2,273)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (2,273)
ROS

>  <Form> (2,273)
free base

>  <CAS> (2,273)
6533-00-2

>  <URL> (2,273)
http://selleckchem.com/products/norgestrel.html

$$$$
S5714 lurasidone.cdx
csChFnd80/04022413422D

 37 43  0  0  0  0  0  0  0  0999 V2000
    9.4949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,274)
2274

>  <Formula> (2,274)
C28H36N4O2S

>  <MolWeight> (2,274)
492.67604

>  <Cat> (2,274)
S5714

>  <Name> (2,274)
lurasidone

>  <Synonyms> (2,274)
SM-13496

>  <Target> (2,274)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,274)
free base

>  <CAS> (2,274)
367514-87-2

>  <URL> (2,274)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,275)
2275

>  <Formula> (2,275)
C27H32F2N8

>  <MolWeight> (2,275)
506.5933864

>  <Cat> (2,275)
S5716

>  <Name> (2,275)
Abemaciclib (LY2835219)

>  <Synonyms> (2,275)
LY2835219

>  <Target> (2,275)
CDK

>  <Form> (2,275)
free base

>  <CAS> (2,275)
1231929-97-7

>  <URL> (2,275)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/04022413422D

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  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,276)
2276

>  <Formula> (2,276)
C15H20N2O4S

>  <MolWeight> (2,276)
324.3953

>  <Cat> (2,276)
S5717

>  <Name> (2,276)
Acetohexamide

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
Others

>  <Form> (2,276)
free base

>  <CAS> (2,276)
968-81-0

>  <URL> (2,276)
http://selleckchem.com/products/acetohexamide.html

$$$$
Tamsulosin.cdx
csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,277)
2277

>  <Formula> (2,277)
C20H28N2O5S

>  <MolWeight> (2,277)
408.51172

>  <Cat> (2,277)
S1435

>  <Name> (2,277)
Tamsulosin hydrochloride

>  <Synonyms> (2,277)
Flomax hydrochloride

>  <Target> (2,277)
Adrenergic Receptor

>  <Form> (2,277)
HCl

>  <CAS> (2,277)
106463-17-6

>  <URL> (2,277)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 10  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 20  1  0  0  0  0
 23 31  1  6  0  0  0
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 23 34  1  1  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,278)
2278

>  <Formula> (2,278)
C25H26F6N2O2

>  <MolWeight> (2,278)
500.4765592

>  <Cat> (2,278)
S5476

>  <Name> (2,278)
Rolapitant

>  <Synonyms> (2,278)
SCH-619734

>  <Target> (2,278)
Neurokinin Receptor

>  <CAS> (2,278)
552292-08-7

>  <URL> (2,278)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,279)
2279

>  <Formula> (2,279)
C18H20ClF3N2S

>  <MolWeight> (2,279)
388.8780096

>  <Cat> (2,279)
S5565

>  <Name> (2,279)
Triflupromazine hydrochloride

>  <Synonyms> (2,279)
Fluopromazine hydrochloride

>  <Target> (2,279)
Dopamine Receptor

>  <CAS> (2,279)
1098-60-8

>  <URL> (2,279)
https://www.selleckchem.com/products/triflupromazine-hydrochloride.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,280)
2280

>  <Formula> (2,280)
C21H19N3O5

>  <MolWeight> (2,280)
393.39266

>  <Cat> (2,280)
S5667

>  <Name> (2,280)
Fruquintinib (HMPL-013)

>  <Target> (2,280)
VEGFR

>  <CAS> (2,280)
1194506-26-7

>  <URL> (2,280)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,281)
2281

>  <Formula> (2,281)
C18H18O2

>  <MolWeight> (2,281)
266.33432

>  <Cat> (2,281)
S1858

>  <Name> (2,281)
Dienestrol

>  <Synonyms> (2,281)
Restrol

>  <Target> (2,281)
Estrogen/progestogen Receptor

>  <Form> (2,281)
Free Base

>  <CAS> (2,281)
84-17-3

>  <URL> (2,281)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,282)
2282

>  <Formula> (2,282)
C21H20FN3O6S

>  <MolWeight> (2,282)
461.4634032

>  <Cat> (2,282)
S2071

>  <Name> (2,282)
Prulifloxacin (NM441)

>  <Synonyms> (2,282)
AF 3013

>  <Target> (2,282)
COVID-19

>  <Form> (2,282)
Free Base

>  <CAS> (2,282)
123447-62-1

>  <URL> (2,282)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,283)
2283

>  <Formula> (2,283)
C16H23ClN2O3R

>  <MolWeight> (2,283)
326.81842

>  <Cat> (2,283)
S2083

>  <Name> (2,283)
Procaterol HCl

>  <Synonyms> (2,283)
OPC-2009

>  <Target> (2,283)
Adrenergic Receptor

>  <Form> (2,283)
hydrochloride

>  <CAS> (2,283)
62929-91-3

>  <URL> (2,283)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,284)
2284

>  <Formula> (2,284)
C20H34AuO9PS

>  <MolWeight> (2,284)
678.483871

>  <Cat> (2,284)
S4307

>  <Name> (2,284)
Auranofin

>  <Synonyms> (2,284)
Ridaura, SKF39162

>  <Target> (2,284)
Bacterial,Thioredoxin Reductase

>  <Form> (2,284)
Free Base

>  <CAS> (2,284)
34031-32-8

>  <URL> (2,284)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/04022413422D

 49 54  0  0  0  0  0  0  0  0999 V2000
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    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,285)
2285

>  <Formula> (2,285)
C33H44BrN5O8S

>  <MolWeight> (2,285)
750.70016

>  <Cat> (2,285)
S4309

>  <Name> (2,285)
Bromocriptine Mesylate

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Others

>  <Form> (2,285)
Mesylate

>  <CAS> (2,285)
22260-51-1

>  <URL> (2,285)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (2,286)
2286

>  <Formula> (2,286)
C13H16Cl3NO

>  <MolWeight> (2,286)
308.63124

>  <Cat> (2,286)
S4317

>  <Name> (2,286)
Clorgyline HCl

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
MAO

>  <Form> (2,286)
hydrochloride

>  <CAS> (2,286)
17780-75-5

>  <URL> (2,286)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/04022413422D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4333    8.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18  1  1  0  0  0  0
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 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
  6 28  2  0  0  0  0
 10 29  1  6  0  0  0
  5 30  1  6  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
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 43 45  2  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,287)
2287

>  <Formula> (2,287)
C29H27ClN2O14S

>  <MolWeight> (2,287)
695.04768

>  <Cat> (2,287)
S4331

>  <Name> (2,287)
Meclocycline Sulfosalicylate

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
Others

>  <Form> (2,287)
sulfosalicylate

>  <CAS> (2,287)
73816-42-9

>  <URL> (2,287)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    9.4927    4.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926    5.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1501    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    6.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    4.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    8.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    7.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
 14 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
  7 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  1 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
2288

>  <Formula> (2,288)
C22H32O3

>  <MolWeight> (2,288)
344.48768

>  <Cat> (2,288)
S4332

>  <Name> (2,288)
Medrysone

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Others

>  <Form> (2,288)
Free Base

>  <CAS> (2,288)
2668-66-8

>  <URL> (2,288)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
2289

>  <Formula> (2,289)
C11H18ClNO3

>  <MolWeight> (2,289)
247.71852

>  <Cat> (2,289)
S4338

>  <Name> (2,289)
Methoxamine HCl

>  <Synonyms> (2,289)
Vasoxine HCl

>  <Target> (2,289)
Others

>  <Form> (2,289)
Hydrochloride

>  <CAS> (2,289)
61-16-5

>  <URL> (2,289)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,290)
2290

>  <Formula> (2,290)
C15H24ClNO3

>  <MolWeight> (2,290)
301.80896

>  <Cat> (2,290)
S4344

>  <Name> (2,290)
Oxprenolol HCl

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Adrenergic Receptor

>  <Form> (2,290)
hydrochloride

>  <CAS> (2,290)
6452-73-9

>  <URL> (2,290)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/04022413422D

118127  0  0  0  0  0  0  0  0999 V2000
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    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   18.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0708   16.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0622   15.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0556   12.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   13.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   14.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   15.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   11.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    9.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   10.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   11.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    9.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    8.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8880    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    4.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5952    5.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1673    8.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4440    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2440    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    3.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582    5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4491    6.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    7.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400    8.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534    2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7493    4.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    5.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400   10.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7952   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6113    9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7922   13.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.4543   13.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.1724    6.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7732    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1356    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7211    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4674    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1060    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8164    4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1778    5.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8038    3.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1528    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5142    4.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1402    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9289   15.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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2291

>  <Formula> (2,291)
C72H85N19O18S5

>  <MolWeight> (2,291)
1664.8868

>  <Cat> (2,291)
S4354

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Thiostrepton

>  <Synonyms> (2,291)
Alaninamide, Bryamycin, Thiactin

>  <Target> (2,291)
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>  <Form> (2,291)
Free Base

>  <CAS> (2,291)
1393-48-2

>  <URL> (2,291)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,292)
2292

>  <Formula> (2,292)
C13H21N5O

>  <MolWeight> (2,292)
263.33874

>  <Cat> (2,292)
S4366

>  <Name> (2,292)
Pinacidil

>  <Synonyms> (2,292)
N/A

>  <Target> (2,292)
Others

>  <Form> (2,292)
Free Base

>  <CAS> (2,292)
85371-64-8

>  <URL> (2,292)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/04022413422D

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2293

>  <Formula> (2,293)
C24H26N2O6

>  <MolWeight> (2,293)
438.47304

>  <Cat> (2,293)
S4367

>  <Name> (2,293)
Suxibuzone

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N/A

>  <Target> (2,293)
Others

>  <Form> (2,293)
Free Base

>  <CAS> (2,293)
27470-51-5

>  <URL> (2,293)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/04022413422D

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2294

>  <Formula> (2,294)
C23H34O5

>  <MolWeight> (2,294)
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>  <Cat> (2,294)
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>  <Name> (2,294)
Digoxigenin

>  <Synonyms> (2,294)
Lanadigigenin

>  <Target> (2,294)
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Free Base

>  <CAS> (2,294)
1672-46-4

>  <URL> (2,294)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
2295

>  <Formula> (2,295)
C14H20N2O2

>  <MolWeight> (2,295)
248.3208

>  <Cat> (2,295)
S4406

>  <Name> (2,295)
Pindolol

>  <Synonyms> (2,295)
N/A

>  <Target> (2,295)
5-HT Receptor

>  <Form> (2,295)
Free Base

>  <CAS> (2,295)
13523-86-9

>  <URL> (2,295)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,296)
2296

>  <Formula> (2,296)
C9H11NO2

>  <MolWeight> (2,296)
165.18914

>  <Cat> (2,296)
S4524

>  <Name> (2,296)
2-Ethoxybenzamide

>  <Synonyms> (2,296)
Ethenzamide

>  <Target> (2,296)
Immunology & Inflammation related

>  <Form> (2,296)
Free Base

>  <CAS> (2,296)
938-73-8

>  <URL> (2,296)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,297)
2297

>  <Formula> (2,297)
C8H15NO3

>  <MolWeight> (2,297)
173.2096

>  <Cat> (2,297)
S4534

>  <Name> (2,297)
6-Acetamidohexanoic acid

>  <Synonyms> (2,297)
6-Acetamidocaproic acid

>  <Target> (2,297)
Others

>  <Form> (2,297)
Free Base

>  <CAS> (2,297)
57-08-9

>  <URL> (2,297)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,298)
2298

>  <Formula> (2,298)
C9H7NO

>  <MolWeight> (2,298)
145.15798

>  <Cat> (2,298)
S4547

>  <Name> (2,298)
8-Hydroxyquinoline

>  <Synonyms> (2,298)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,298)
Bacterial

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
148-24-3

>  <URL> (2,298)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,299)
2299

>  <Formula> (2,299)
C11H9I3N2O4

>  <MolWeight> (2,299)
613.91357

>  <Cat> (2,299)
S4563

>  <Name> (2,299)
Diatrizoic acid

>  <Synonyms> (2,299)
Amidotrizoic acid, Diatrizoate

>  <Target> (2,299)
Others

>  <Form> (2,299)
Free Base

>  <CAS> (2,299)
117-96-4

>  <URL> (2,299)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,300)
2300

>  <Formula> (2,300)
C9H10O3

>  <MolWeight> (2,300)
166.1739

>  <Cat> (2,300)
S4568

>  <Name> (2,300)
Ethylvanillin

>  <Synonyms> (2,300)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (2,300)
Others

>  <Form> (2,300)
Free Base

>  <CAS> (2,300)
121-32-4

>  <URL> (2,300)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,301)
2301

>  <Formula> (2,301)
C6H10O6

>  <MolWeight> (2,301)
178.14

>  <Cat> (2,301)
S4676

>  <Name> (2,301)
Gluconolactone

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Others

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
90-80-2

>  <URL> (2,301)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,302)
2302

>  <Formula> (2,302)
C4H10N2O4

>  <MolWeight> (2,302)
150.1332

>  <Cat> (2,302)
S4950

>  <Name> (2,302)
L(+)-Asparagine monohydrate

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Others

>  <Form> (2,302)
monohydrate

>  <CAS> (2,302)
5794-13-8

>  <URL> (2,302)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,303)
2303

>  <Formula> (2,303)
C4H9NO3

>  <MolWeight> (2,303)
119.11916

>  <Cat> (2,303)
S4951

>  <Name> (2,303)
L-Threonine

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
Others

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
72-19-5

>  <URL> (2,303)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,304)
2304

>  <Formula> (2,304)
C4H7NO2S

>  <MolWeight> (2,304)
133.16888

>  <Cat> (2,304)
S4993

>  <Name> (2,304)
Timonacic

>  <Synonyms> (2,304)
Thiazolidine-4-carboxylic acid, Detoxepa, Hepalidine, 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (2,304)
Others

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
444-27-9

>  <URL> (2,304)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767    2.8574    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,305)
2305

>  <Formula> (2,305)
C19H32BrNO2

>  <MolWeight> (2,305)
386.36688

>  <Cat> (2,305)
S5038

>  <Name> (2,305)
Valethamate Bromide

>  <Synonyms> (2,305)
Ediposin

>  <Target> (2,305)
Others

>  <Form> (2,305)
Bromide

>  <CAS> (2,305)
90-22-2

>  <URL> (2,305)
http://www.selleckchem.com/products/valethamate-bromide.html

$$$$

csChFnd80/04022413422D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,306)
2306

>  <Formula> (2,306)
C29H37N7O5S

>  <MolWeight> (2,306)
595.71298

>  <Cat> (2,306)
S5078

>  <Name> (2,306)
Osimertinib mesylate

>  <Synonyms> (2,306)
AZD9291 mesylate

>  <Target> (2,306)
EGFR

>  <Form> (2,306)
mesylate

>  <CAS> (2,306)
1421373-66-1

>  <URL> (2,306)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,307)
2307

>  <Formula> (2,307)
C6H12O6

>  <MolWeight> (2,307)
180.15588

>  <Cat> (2,307)
S5176

>  <Name> (2,307)
Fructose

>  <Synonyms> (2,307)
D-(-)-Fructose, Fruit sugar, levulose, fructosteril, D-fructofuranose, D-arabino-hexulose

>  <Target> (2,307)
Others

>  <Form> (2,307)
Free Base

>  <CAS> (2,307)
57-48-7

>  <URL> (2,307)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,308)
2308

>  <Formula> (2,308)
C14H14O3

>  <MolWeight> (2,308)
230.25916

>  <Cat> (2,308)
S5177

>  <Name> (2,308)
Naproxen

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
COX

>  <Form> (2,308)
Free Base

>  <CAS> (2,308)
22204-53-1

>  <URL> (2,308)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0999    5.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    6.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    7.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122    6.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    7.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
2309

>  <Formula> (2,309)
C18H30N2O4S

>  <MolWeight> (2,309)
370.5068

>  <Cat> (2,309)
S5179

>  <Name> (2,309)
Ropivacaine Mesilate

>  <Synonyms> (2,309)
Ropivacaine Mesylate

>  <Target> (2,309)
Others

>  <Form> (2,309)
Mesilate

>  <CAS> (2,309)
854056-07-8

>  <URL> (2,309)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,310)
2310

>  <Formula> (2,310)
C6H10N2O5

>  <MolWeight> (2,310)
190.154

>  <Cat> (2,310)
S5301

>  <Name> (2,310)
Carglumic Acid

>  <Synonyms> (2,310)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,310)
CPSase

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
1188-38-1

>  <URL> (2,310)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/04022413422D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8919    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8919    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    3.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1042    5.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    5.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    6.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    5.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    3.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    6.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    9.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6792    9.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   10.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   11.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    8.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   10.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    3.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8286    2.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0411    3.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0411    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    5.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6161    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450    2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    6.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,311)
2311

>  <Formula> (2,311)
C40H76N2O12

>  <MolWeight> (2,311)
777.03764

>  <Cat> (2,311)
S5328

>  <Name> (2,311)
Gamithromycin

>  <Synonyms> (2,311)
ML-1709460

>  <Target> (2,311)
Antibiotics

>  <Form> (2,311)
Free Base

>  <CAS> (2,311)
145435-72-9

>  <URL> (2,311)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/04022413422D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   11.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256    7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   13.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,312)
2312

>  <Formula> (2,312)
C32H38N4O12S3

>  <MolWeight> (2,312)
766.85872

>  <Cat> (2,312)
S5406

>  <Name> (2,312)
Sultamicillin Tosylate

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
Bacterial

>  <Form> (2,312)
Tosylate

>  <CAS> (2,312)
83105-70-8

>  <URL> (2,312)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,313)
2313

>  <Formula> (2,313)
C19H17N4NaO2S

>  <MolWeight> (2,313)
388.41865

>  <Cat> (2,313)
S5502

>  <Name> (2,313)
Ilaprazole sodium

>  <Synonyms> (2,313)
IY-81149 sodium

>  <Target> (2,313)
ATPase,Proton Pump

>  <Form> (2,313)
Sodium Salt

>  <CAS> (2,313)
172152-50-0

>  <URL> (2,313)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,314)
2314

>  <Formula> (2,314)
C3H7NO2

>  <MolWeight> (2,314)
89.09318

>  <Cat> (2,314)
S5526

>  <Name> (2,314)
¦Â-Alanine

>  <Synonyms> (2,314)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (2,314)
Others

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
107-95-9

>  <URL> (2,314)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,315)
2315

>  <Formula> (2,315)
C13H12Cl2O4

>  <MolWeight> (2,315)
303.13798

>  <Cat> (2,315)
S5561

>  <Name> (2,315)
Ethacrynic Acid

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
Others

>  <Form> (2,315)
Free Base

>  <CAS> (2,315)
58-54-8

>  <URL> (2,315)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,316)
2316

>  <Formula> (2,316)
C12H12ClN

>  <MolWeight> (2,316)
205.68338

>  <Cat> (2,316)
S5604

>  <Name> (2,316)
Diphenylamine Hydrochloride

>  <Synonyms> (2,316)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (2,316)
OXPHOS

>  <Form> (2,316)
Hydrochloride

>  <CAS> (2,316)
537-67-7

>  <URL> (2,316)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,317)
2317

>  <Formula> (2,317)
C19H24ClNO

>  <MolWeight> (2,317)
317.85296

>  <Cat> (2,317)
S5656

>  <Name> (2,317)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
Dyes,Histamine Receptor

>  <Form> (2,317)
hydrochloride

>  <CAS> (2,317)
132-18-3

>  <URL> (2,317)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,318)
2318

>  <Formula> (2,318)
C17H18N3NaO3S

>  <MolWeight> (2,318)
367.39789

>  <Cat> (2,318)
S5658

>  <Name> (2,318)
Omeprazole Sodium

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
P450 (e.g. CYP17),Proton Pump

>  <Form> (2,318)
Sodium Salt

>  <CAS> (2,318)
95510-70-6

>  <URL> (2,318)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
2319

>  <Formula> (2,319)
C20H32ClNO2

>  <MolWeight> (2,319)
353.92658

>  <Cat> (2,319)
S5665

>  <Name> (2,319)
Drofenine Hydrochloride

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
BChE

>  <Form> (2,319)
hydrochloride

>  <CAS> (2,319)
548-66-3

>  <URL> (2,319)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,320)
2320

>  <Formula> (2,320)
C16H26ClNO3

>  <MolWeight> (2,320)
315.83554

>  <Cat> (2,320)
S5666

>  <Name> (2,320)
Moxisylyte hydrochloride

>  <Synonyms> (2,320)
thymoxamine hydrochloride

>  <Target> (2,320)
Adrenergic Receptor

>  <Form> (2,320)
hydrochloride

>  <CAS> (2,320)
964-52-3

>  <URL> (2,320)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,321)
2321

>  <Formula> (2,321)
C18H24ClNO3

>  <MolWeight> (2,321)
337.84106

>  <Cat> (2,321)
S5669

>  <Name> (2,321)
Isoxsuprine hydrochloride

>  <Synonyms> (2,321)
N/A

>  <Target> (2,321)
Adrenergic Receptor

>  <Form> (2,321)
hydrochloride

>  <CAS> (2,321)
579-56-6

>  <URL> (2,321)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,322)
2322

>  <Formula> (2,322)
C16H21Cl2N3

>  <MolWeight> (2,322)
326.26404

>  <Cat> (2,322)
S5670

>  <Name> (2,322)
Chloropyramine hydrochloride

>  <Synonyms> (2,322)
Halopyramine hydrochloride

>  <Target> (2,322)
Histamine Receptor

>  <Form> (2,322)
hydrochloride

>  <CAS> (2,322)
6170-42-9

>  <URL> (2,322)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.8925    7.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2217    9.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9980   10.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3861   10.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7013   10.1542    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    4.1900    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8887    4.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3670   11.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0009    8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6945    7.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1020   10.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8072    8.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0791    7.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7839    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1591    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8490    7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1629    8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2599    7.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9626    6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8649    5.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2592    5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7993   11.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5960   13.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8907   15.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6150   16.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8134   16.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1173   17.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    5.8296    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   24.6099    7.6525    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 36 37  2  0  0  0  0
 16 17  1  0  0  0  0
 37 38  1  0  0  0  0
  6  4  1  0  0  0  0
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 39 34  1  0  0  0  0
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 36 40  1  0  0  0  0
  7  8  2  0  0  0  0
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 37 42  1  0  0  0  0
  5  1  1  0  0  0  0
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 19 20  1  0  0  0  0
 38 44  1  0  0  0  0
  8  9  1  0  0  0  0
 44 45  1  0  0  0  0
 20 21  1  0  0  0  0
 19 46  2  0  0  0  0
  1  2  1  0  0  0  0
 26 47  2  0  0  0  0
 31 48  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  2  0  0  0  0
 22 23  2  0  0  0  0
 31 50  1  0  0  0  0
 48 49  1  0  0  0  0
 49 52  1  0  0  0  0
 51 50  1  0  0  0  0
 10  5  1  0  0  0  0
 23 24  1  0  0  0  0
 51 52  2  0  0  0  0
  2  3  1  0  0  0  0
 52 53  1  0  0  0  0
 24 25  1  0  0  0  0
 53 54  2  0  0  0  0
  8 11  1  0  0  0  0
 54 55  1  0  0  0  0
 25 26  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
  3  4  1  0  0  0  0
 55 57  1  0  0  0  0
 26 27  1  0  0  0  0
 57 58  1  0  0  0  0
 11 12  1  0  0  0  0
 54 59  1  0  0  0  0
 27 28  1  0  0  0  0
 59 60  1  0  0  0  0
 31 61  1  0  0  0  0
 28 29  1  0  0  0  0
 50 62  1  6  0  0  0
  9 13  1  0  0  0  0
 62 63  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 30 31  1  0  0  0  0
 65 66  1  0  0  0  0
 13 14  1  0  0  0  0
 66 67  2  0  0  0  0
  1 32  1  6  0  0  0
 67 68  1  0  0  0  0
 68 63  2  0  0  0  0
  5  6  2  0  0  0  0
 66 69  1  0  0  0  0
  2 33  1  0  0  0  0
 67 70  1  0  0  0  0
  2 15  1  0  0  0  0
 70 71  1  0  0  0  0
 32 34  1  0  0  0  0
 69 72  1  0  0  0  0
 65 73  1  0  0  0  0
 34 35  2  0  0  0  0
 73 74  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,323)
2323

>  <Formula> (2,323)
C58H80Cl2N2O14

>  <MolWeight> (2,323)
1100.1668

>  <Cat> (2,323)
S5673

>  <Name> (2,323)
Mivacurium chloride

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Others

>  <Form> (2,323)
chloride

>  <CAS> (2,323)
106861-44-3

>  <URL> (2,323)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,324)
2324

>  <Formula> (2,324)
C6H7N5O3

>  <MolWeight> (2,324)
197.15148

>  <Cat> (2,324)
S5677

>  <Name> (2,324)
Xanthopterin Hydrate

>  <Synonyms> (2,324)
N/A

>  <Target> (2,324)
Others

>  <Form> (2,324)
Hydrate

>  <CAS> (2,324)
5979-01-1

>  <URL> (2,324)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    7.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   10.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    5.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   10.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,325)
2325

>  <Formula> (2,325)
C20H24N2O6S

>  <MolWeight> (2,325)
420.47936

>  <Cat> (2,325)
S5679

>  <Name> (2,325)
Dolasetron Mesylate

>  <Synonyms> (2,325)
Anzemet hydrate,MDL-73147EF

>  <Target> (2,325)
5-HT Receptor

>  <Form> (2,325)
Mesylate

>  <CAS> (2,325)
115956-13-3

>  <URL> (2,325)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,326)
2326

>  <Formula> (2,326)
C19H32O2

>  <MolWeight> (2,326)
292.45618

>  <Cat> (2,326)
S5682

>  <Name> (2,326)
Methyl linolenate

>  <Synonyms> (2,326)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (2,326)
Others

>  <Form> (2,326)
Free Base

>  <CAS> (2,326)
301-00-8

>  <URL> (2,326)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/04022413422D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 27 31  1  0  0  0  0
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 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,327)
2327

>  <Formula> (2,327)
C22H40N2O12S

>  <MolWeight> (2,327)
556.6242

>  <Cat> (2,327)
S5683

>  <Name> (2,327)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
Adrenergic Receptor

>  <Form> (2,327)
dihydrate

>  <CAS> (2,327)
299-95-6

>  <URL> (2,327)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,328)
2328

>  <Formula> (2,328)
C22H29FO4

>  <MolWeight> (2,328)
376.4616632

>  <Cat> (2,328)
S5685

>  <Name> (2,328)
Desoximetasone

>  <Synonyms> (2,328)
Desoxymethasone, Desoximetasonum

>  <Target> (2,328)
Glucocorticoid Receptor

>  <Form> (2,328)
Free Base

>  <CAS> (2,328)
382-67-2

>  <URL> (2,328)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,329)
2329

>  <Formula> (2,329)
C15H14O3

>  <MolWeight> (2,329)
242.26986

>  <Cat> (2,329)
S5692

>  <Name> (2,329)
Mexenone

>  <Synonyms> (2,329)
Benzophenone-10

>  <Target> (2,329)
Others

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
1641-17-4

>  <URL> (2,329)
http://www.selleckchem.com/products/mexenone.html

$$$$

csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,330)
2330

>  <Formula> (2,330)
C15H23ClN2O

>  <MolWeight> (2,330)
282.80892

>  <Cat> (2,330)
S5693

>  <Name> (2,330)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
Serotonin Transporter

>  <Form> (2,330)
Hydrochloride

>  <CAS> (2,330)
175131-60-9

>  <URL> (2,330)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,331)
2331

>  <Formula> (2,331)
C61H93N19O15S

>  <MolWeight> (2,331)
1364.57442

>  <Cat> (2,331)
S5695

>  <Name> (2,331)
Icatibant Acetate

>  <Synonyms> (2,331)
HOE-140 acetate

>  <Target> (2,331)
Bradykinin Receptor

>  <Form> (2,331)
Acetate

>  <CAS> (2,331)
138614-30-9

>  <URL> (2,331)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,332)
2332

>  <Formula> (2,332)
C23H33IN2O

>  <MolWeight> (2,332)
480.42539

>  <Cat> (2,332)
S5697

>  <Name> (2,332)
Isopropamide Iodide

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
Others

>  <Form> (2,332)
Iodide

>  <CAS> (2,332)
71-81-8

>  <URL> (2,332)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,333)
2333

>  <Formula> (2,333)
C19H24N2O6

>  <MolWeight> (2,333)
376.40366

>  <Cat> (2,333)
S5698

>  <Name> (2,333)
Ketorolac tromethamine salt

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
COX

>  <Form> (2,333)
tromethamine salt

>  <CAS> (2,333)
74103-07-4

>  <URL> (2,333)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/04022413422D

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  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
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 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
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 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
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 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,334)
2334

>  <Formula> (2,334)
C23H36O7

>  <MolWeight> (2,334)
424.52774

>  <Cat> (2,334)
S5713

>  <Name> (2,334)
Pravastatin

>  <Synonyms> (2,334)
CS-514

>  <Target> (2,334)
HMG-CoA Reductase

>  <Form> (2,334)
Free Base

>  <CAS> (2,334)
81093-37-0

>  <URL> (2,334)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,335)
2335

>  <Formula> (2,335)
C33H35FN2O5

>  <MolWeight> (2,335)
558.6398032

>  <Cat> (2,335)
S5715

>  <Name> (2,335)
Atorvastatin

>  <Synonyms> (2,335)
N/A

>  <Target> (2,335)
Autophagy,HMG-CoA Reductase

>  <Form> (2,335)
Free Base

>  <CAS> (2,335)
134523-00-5

>  <URL> (2,335)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 16 20  2  0  0  0  0
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M  END
>  <Mol_ID> (2,336)
2336

>  <Formula> (2,336)
C22H24N2O2

>  <MolWeight> (2,336)
348.43816

>  <Cat> (2,336)
S5718

>  <Name> (2,336)
Acrivastine

>  <Synonyms> (2,336)
BW825C

>  <Target> (2,336)
Histamine Receptor

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
87848-99-5

>  <URL> (2,336)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,337)
2337

>  <Formula> (2,337)
C13H12N5NaO5S2

>  <MolWeight> (2,337)
405.38465

>  <Cat> (2,337)
S5719

>  <Name> (2,337)
Ceftizoxime sodium

>  <Synonyms> (2,337)
SKF-88373

>  <Target> (2,337)
Antibiotics

>  <Form> (2,337)
Sodium Salt

>  <CAS> (2,337)
68401-82-1

>  <URL> (2,337)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/04022413422D

 60 66  0  0  0  0  0  0  0  0999 V2000
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    6.6941   10.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   13.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   12.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   10.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    5.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2015    5.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    8.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697    8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196    6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.2664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 31 33  1  0  0  0  0
  6  5  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7  9  2  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 32 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
 10  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  1  3  1  0  0  0  0
 35 44  1  0  0  0  0
 14 44  1  1  0  0  0
 10 11  2  0  0  0  0
 17 45  1  6  0  0  0
 10 12  2  0  0  0  0
  2  1  1  0  0  0  0
 45 46  2  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  0  0  0  0
 21 22  1  0  0  0  0
 16 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 48 50  2  0  0  0  0
  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
 19 24  1  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,338)
2338

>  <Formula> (2,338)
C38H46F4N6O9S

>  <MolWeight> (2,338)
838.8652528

>  <Cat> (2,338)
S5720

>  <Name> (2,338)
Glecaprevir

>  <Synonyms> (2,338)
ABT-493

>  <Target> (2,338)
HCV Protease

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
1365970-03-1

>  <URL> (2,338)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04022413422D

 23 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308    3.6498    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7308    2.1185    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.6579    5.3269    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,339)
2339

>  <Formula> (2,339)
C10H12CaN2Na2O8

>  <MolWeight> (2,339)
374.26842

>  <Cat> (2,339)
S5721

>  <Name> (2,339)
Edetate calcium disodium

>  <Synonyms> (2,339)
EDTA calcium disodium

>  <Target> (2,339)
Others

>  <Form> (2,339)
disodium salt

>  <CAS> (2,339)
62-33-9

>  <URL> (2,339)
http://www.selleckchem.com/products/edetate-calcium-disodium.html

$$$$

csChFnd80/04022413422D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.7000    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    4.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4010    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    3.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    5.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6094    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2185    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    7.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    7.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    5.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,340)
2340

>  <Formula> (2,340)
C36H32N2O7

>  <MolWeight> (2,340)
604.64848

>  <Cat> (2,340)
S5722

>  <Name> (2,340)
Oxantel Pamoate

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Parasite

>  <Form> (2,340)
pamoate salt

>  <CAS> (2,340)
68813-55-8

>  <URL> (2,340)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,341)
2341

>  <Formula> (2,341)
C15H12I3NO4

>  <MolWeight> (2,341)
650.97349

>  <Cat> (2,341)
S5726

>  <Name> (2,341)
Triiodothyronine

>  <Synonyms> (2,341)
T3, Liothyronine, 3,3',5-Triiodo-L-thyronine

>  <Target> (2,341)
THR

>  <Form> (2,341)
Free Base

>  <CAS> (2,341)
6893-02-3

>  <URL> (2,341)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/04022413422D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6278    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9578    6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
2342

>  <Formula> (2,342)
C13H16N2

>  <MolWeight> (2,342)
200.27954

>  <Cat> (2,342)
S5727

>  <Name> (2,342)
Tetryzoline

>  <Synonyms> (2,342)
Tetrahydrozoline

>  <Target> (2,342)
Adrenergic Receptor

>  <Form> (2,342)
Free Base

>  <CAS> (2,342)
84-22-0

>  <URL> (2,342)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,343)
2343

>  <Formula> (2,343)
C12H19ClN2O4

>  <MolWeight> (2,343)
290.74326

>  <Cat> (2,343)
S5734

>  <Name> (2,343)
Midodrine hydrochloride

>  <Synonyms> (2,343)
N/A

>  <Target> (2,343)
Adrenergic Receptor

>  <Form> (2,343)
Hydrochloride

>  <CAS> (2,343)
43218-56-0

>  <URL> (2,343)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,344)
2344

>  <Formula> (2,344)
C12H18N2O4

>  <MolWeight> (2,344)
254.28232

>  <Cat> (2,344)
S5735

>  <Name> (2,344)
Midodrine

>  <Synonyms> (2,344)
N/A

>  <Target> (2,344)
Adrenergic Receptor

>  <Form> (2,344)
Free Base

>  <CAS> (2,344)
42794-76-3

>  <URL> (2,344)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/04022413422D

 66 71  0  0  0  0  0  0  0  0999 V2000
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   10.5516   10.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4686   11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,345)
2345

>  <Formula> (2,345)
C48H56N6O8S2

>  <MolWeight> (2,345)
909.12364

>  <Cat> (2,345)
S5736

>  <Name> (2,345)
Benzathine penicilline

>  <Synonyms> (2,345)
Benzathine penicillin G

>  <Target> (2,345)
Antibiotics,Bacterial

>  <Form> (2,345)
Free Base

>  <CAS> (2,345)
1538-09-6

>  <URL> (2,345)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,346)
2346

>  <Formula> (2,346)
C20H24Cl2N2O3

>  <MolWeight> (2,346)
411.32216

>  <Cat> (2,346)
S5737

>  <Name> (2,346)
Diclofenac Epolamine

>  <Synonyms> (2,346)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,346)
Immunology & Inflammation related

>  <Form> (2,346)
Epolamine

>  <CAS> (2,346)
119623-66-4

>  <URL> (2,346)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,347)
2347

>  <Formula> (2,347)
C22H25F2NO4

>  <MolWeight> (2,347)
405.4350064

>  <Cat> (2,347)
S5739

>  <Name> (2,347)
Nebivolol

>  <Synonyms> (2,347)
Bystolic,R 065824

>  <Target> (2,347)
Adrenergic Receptor

>  <Form> (2,347)
Free Base

>  <CAS> (2,347)
118457-14-0

>  <URL> (2,347)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/04022413422D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,348)
2348

>  <Formula> (2,348)
C19H24N2O

>  <MolWeight> (2,348)
296.40666

>  <Cat> (2,348)
S5740

>  <Name> (2,348)
Palonosetron

>  <Synonyms> (2,348)
RS25259, RS 25259 197

>  <Target> (2,348)
5-HT Receptor

>  <Form> (2,348)
Free Base

>  <CAS> (2,348)
135729-61-2

>  <URL> (2,348)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0094    9.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   10.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   10.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,349)
2349

>  <Formula> (2,349)
C21H25N3O2S

>  <MolWeight> (2,349)
383.5071

>  <Cat> (2,349)
S5741

>  <Name> (2,349)
Quetiapine

>  <Synonyms> (2,349)
ICI204636

>  <Target> (2,349)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,349)
Free Base

>  <CAS> (2,349)
111974-69-7

>  <URL> (2,349)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/04022413422D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,350)
2350

>  <Formula> (2,350)
C26H52N6O11S

>  <MolWeight> (2,350)
656.78968

>  <Cat> (2,350)
S5742

>  <Name> (2,350)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (2,350)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (2,350)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (2,350)
mesylate

>  <CAS> (2,350)
138-14-7

>  <URL> (2,350)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
2351

>  <Formula> (2,351)
C18H30O2

>  <MolWeight> (2,351)
278.4296

>  <Cat> (2,351)
S5743

>  <Name> (2,351)
¦Ã-Linolenic acid

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Others

>  <Form> (2,351)
Free Base

>  <CAS> (2,351)
506-26-3

>  <URL> (2,351)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/04022413422D

 32 26  0  0  0  0  0  0  0  0999 V2000
   11.8736    0.3646    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0292    6.4433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5079    6.4053    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1383    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.6125    4.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374    4.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    4.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    4.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6746    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    4.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    2.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.1812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4001    7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    8.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    6.3812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0993    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0993    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    2.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    2.1815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0993    7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    6.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0993    8.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    6.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4622    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6746    2.8814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4986    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  5 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 11 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 11 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  8 29  1  0  0  0  0
A   32
xH2O
M  END
>  <Mol_ID> (2,352)
2352

>  <Formula> (2,352)
C14H18CaN3Na3O10R

>  <MolWeight> (2,352)
497.35413

>  <Cat> (2,352)
S5746

>  <Name> (2,352)
pentetate calcium trisodium hydrate

>  <Synonyms> (2,352)
Ca-DTPA

>  <Target> (2,352)
Others

>  <Form> (2,352)
trisodium hydrate

>  <CAS> (2,352)
207226-35-5

>  <URL> (2,352)
http://www.selleckchem.com/products/pentetate-calcium-trisodium-hydrate.html

$$$$

csChFnd80/04022413422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    2.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4402    1.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0153    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4402    0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    2.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,353)
2353

>  <Formula> (2,353)
C16H22N2O6S

>  <MolWeight> (2,353)
370.42068

>  <Cat> (2,353)
S5747

>  <Name> (2,353)
Morantel tartrate

>  <Synonyms> (2,353)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (2,353)
AChR

>  <Form> (2,353)
tartrate

>  <CAS> (2,353)
26155-31-7

>  <URL> (2,353)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    2.7522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    4.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
2354

>  <Formula> (2,354)
C17H19ClN2S

>  <MolWeight> (2,354)
318.86416

>  <Cat> (2,354)
S5749

>  <Name> (2,354)
Chlorpromazine

>  <Synonyms> (2,354)
CPZ

>  <Target> (2,354)
5-HT Receptor,Dopamine Receptor,Potassium Channel,Sodium Channel

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
50-53-3

>  <URL> (2,354)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,355)
2355

>  <Formula> (2,355)
C8H12ClNO3

>  <MolWeight> (2,355)
205.63878

>  <Cat> (2,355)
S5750

>  <Name> (2,355)
DL-Norepinephrine hydrochloride

>  <Synonyms> (2,355)
noradrenaline hydrochloride

>  <Target> (2,355)
Adrenergic Receptor

>  <Form> (2,355)
hydrochloride

>  <CAS> (2,355)
55-27-6

>  <URL> (2,355)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,356)
2356

>  <Formula> (2,356)
C12H12N2

>  <MolWeight> (2,356)
184.23708

>  <Cat> (2,356)
S5752

>  <Name> (2,356)
Abametapir

>  <Synonyms> (2,356)
HA-44, BRN 0123183

>  <Target> (2,356)
MMP

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
1762-34-1

>  <URL> (2,356)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,357)
2357

>  <Formula> (2,357)
C19H38O2

>  <MolWeight> (2,357)
298.50382

>  <Cat> (2,357)
S5756

>  <Name> (2,357)
Methyl Stearate

>  <Synonyms> (2,357)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (2,357)
Others

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
112-61-8

>  <URL> (2,357)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,358)
2358

>  <Formula> (2,358)
C10H12O2

>  <MolWeight> (2,358)
164.20108

>  <Cat> (2,358)
S5757

>  <Name> (2,358)
Isoeugenol

>  <Synonyms> (2,358)
4-Propenylguaiacol

>  <Target> (2,358)
Anti-infection

>  <Form> (2,358)
Free Base

>  <CAS> (2,358)
97-54-1

>  <URL> (2,358)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,359)
2359

>  <Formula> (2,359)
C19H34O2

>  <MolWeight> (2,359)
294.47206

>  <Cat> (2,359)
S5759

>  <Name> (2,359)
Methyl linoleate

>  <Synonyms> (2,359)
Linoleic acid methyl ester

>  <Target> (2,359)
Others

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
112-63-0

>  <URL> (2,359)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,360)
2360

>  <Formula> (2,360)
C6H8O7

>  <MolWeight> (2,360)
192.12352

>  <Cat> (2,360)
S5761

>  <Name> (2,360)
Citric acid

>  <Synonyms> (2,360)
N/A

>  <Target> (2,360)
Others

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
77-92-9

>  <URL> (2,360)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.6877    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266    8.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375    8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9483    8.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375   10.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    8.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,361)
2361

>  <Formula> (2,361)
C19H36O2

>  <MolWeight> (2,361)
296.48794

>  <Cat> (2,361)
S5762

>  <Name> (2,361)
Methyl Oleate

>  <Synonyms> (2,361)
oleic acid methyl ester, Methyl cis-9-Octadecenoate

>  <Target> (2,361)
Others

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
112-62-9

>  <URL> (2,361)
http://www.selleckchem.com/products/methyl-oleate.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,362)
2362

>  <Formula> (2,362)
C6H12O6

>  <MolWeight> (2,362)
180.15588

>  <Cat> (2,362)
S5763

>  <Name> (2,362)
D-Mannose

>  <Synonyms> (2,362)
N/A

>  <Target> (2,362)
Others

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
3458-28-4

>  <URL> (2,362)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,363)
2363

>  <Formula> (2,363)
C24H33NaO5

>  <MolWeight> (2,363)
424.50559

>  <Cat> (2,363)
S5765

>  <Name> (2,363)
Sodium Dehydrocholate

>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
Others

>  <Form> (2,363)
Free Base

>  <CAS> (2,363)
145-41-5

>  <URL> (2,363)
http://www.selleckchem.com/products/sodium-dehydrocholate.html

$$$$

csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,364)
2364

>  <Formula> (2,364)
C19H27N5O4

>  <MolWeight> (2,364)
389.44878

>  <Cat> (2,364)
S5766

>  <Name> (2,364)
Alfuzosin

>  <Synonyms> (2,364)
SL 77499

>  <Target> (2,364)
Adrenergic Receptor

>  <Form> (2,364)
Free Base

>  <CAS> (2,364)
81403-80-7

>  <URL> (2,364)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,365)
2365

>  <Formula> (2,365)
C30H53N3O6

>  <MolWeight> (2,365)
551.75832

>  <Cat> (2,365)
S5767

>  <Name> (2,365)
Aliskiren

>  <Synonyms> (2,365)
CGP 60536

>  <Target> (2,365)
RAAS

>  <Form> (2,365)
Free Base

>  <CAS> (2,365)
173334-57-1

>  <URL> (2,365)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04022413422D

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  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,366)
2366

>  <Formula> (2,366)
C17H22BrNO4

>  <MolWeight> (2,366)
384.26488

>  <Cat> (2,366)
S5768

>  <Name> (2,366)
Fenoterol hydrobromide

>  <Synonyms> (2,366)
Phenoterol hydrobromide

>  <Target> (2,366)
Adrenergic Receptor

>  <Form> (2,366)
hydrobromide

>  <CAS> (2,366)
1944-12-3

>  <URL> (2,366)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,367)
2367

>  <Formula> (2,367)
C17H21NO4

>  <MolWeight> (2,367)
303.35294

>  <Cat> (2,367)
S5769

>  <Name> (2,367)
Fenoterol

>  <Synonyms> (2,367)
Phenoterol

>  <Target> (2,367)
Adrenergic Receptor

>  <Form> (2,367)
Free Base

>  <CAS> (2,367)
13392-18-2

>  <URL> (2,367)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,368)
2368

>  <Formula> (2,368)
C13H11N3

>  <MolWeight> (2,368)
209.24654

>  <Cat> (2,368)
S5776

>  <Name> (2,368)
Proflavine

>  <Synonyms> (2,368)
3,6-Diaminoacridine

>  <Target> (2,368)
Bacterial

>  <Form> (2,368)
Free Base

>  <CAS> (2,368)
92-62-6

>  <URL> (2,368)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.9682    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
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 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,369)
2369

>  <Formula> (2,369)
C16H25NO4

>  <MolWeight> (2,369)
295.374

>  <Cat> (2,369)
S5778

>  <Name> (2,369)
Esmolol

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
Adrenergic Receptor

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
81147-92-4

>  <URL> (2,369)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2659    4.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5045    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    2.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6531    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  0  0  0  0
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  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
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 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,370)
2370

>  <Formula> (2,370)
C14H22N2O3

>  <MolWeight> (2,370)
266.33608

>  <Cat> (2,370)
S5779

>  <Name> (2,370)
Trimetazidine

>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
Others

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
5011-34-7

>  <URL> (2,370)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,371)
2371

>  <Formula> (2,371)
C19H21N5O4

>  <MolWeight> (2,371)
383.40114

>  <Cat> (2,371)
S5780

>  <Name> (2,371)
Prazosin

>  <Synonyms> (2,371)
N/A

>  <Target> (2,371)
Adrenergic Receptor

>  <Form> (2,371)
Free Base

>  <CAS> (2,371)
19216-56-9

>  <URL> (2,371)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,372)
2372

>  <Formula> (2,372)
C28H27NO4S

>  <MolWeight> (2,372)
473.58328

>  <Cat> (2,372)
S5781

>  <Name> (2,372)
Raloxifene

>  <Synonyms> (2,372)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (2,372)
Estrogen/progestogen Receptor

>  <Form> (2,372)
Free Base

>  <CAS> (2,372)
84449-90-1

>  <URL> (2,372)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,373)
2373

>  <Formula> (2,373)
C23H25N5O5

>  <MolWeight> (2,373)
451.4751

>  <Cat> (2,373)
S5782

>  <Name> (2,373)
Doxazosin

>  <Synonyms> (2,373)
UK 33274

>  <Target> (2,373)
Adrenergic Receptor

>  <Form> (2,373)
Free Base

>  <CAS> (2,373)
74191-85-8

>  <URL> (2,373)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,374)
2374

>  <Formula> (2,374)
C35H36ClNO3S

>  <MolWeight> (2,374)
586.18324

>  <Cat> (2,374)
S5783

>  <Name> (2,374)
Montelukast

>  <Synonyms> (2,374)
MK0476

>  <Target> (2,374)
LTR

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
158966-92-8

>  <URL> (2,374)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,375)
2375

>  <Formula> (2,375)
C66H75Cl2N9O24

>  <MolWeight> (2,375)
1449.2536

>  <Cat> (2,375)
S5784

>  <Name> (2,375)
Vancomycin

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
1404-90-6

>  <URL> (2,375)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,376)
2376

>  <Formula> (2,376)
C31H44N2O5S

>  <MolWeight> (2,376)
556.75646

>  <Cat> (2,376)
S5787

>  <Name> (2,376)
Dronedarone

>  <Synonyms> (2,376)
SR33589

>  <Target> (2,376)
Adrenergic Receptor

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
141626-36-0

>  <URL> (2,376)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,377)
2377

>  <Formula> (2,377)
C12H13N

>  <MolWeight> (2,377)
171.23832

>  <Cat> (2,377)
S5795

>  <Name> (2,377)
Rasagiline

>  <Synonyms> (2,377)
TVP-1012

>  <Target> (2,377)
MAO

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
136236-51-6

>  <URL> (2,377)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/04022413422D

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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,378)
2378

>  <Formula> (2,378)
C8H15N3O4

>  <MolWeight> (2,378)
217.2224

>  <Cat> (2,378)
S5801

>  <Name> (2,378)
Ala-Gln

>  <Synonyms> (2,378)
l-alanyl-l-glutamine

>  <Target> (2,378)
Others

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
39537-23-0

>  <URL> (2,378)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,379)
2379

>  <Formula> (2,379)
C15H24ClNO2

>  <MolWeight> (2,379)
285.80956

>  <Cat> (2,379)
S5802

>  <Name> (2,379)
Alprenolol hydrochloride

>  <Synonyms> (2,379)
N/A

>  <Target> (2,379)
Adrenergic Receptor

>  <Form> (2,379)
Hydrochloride

>  <CAS> (2,379)
13707-88-5

>  <URL> (2,379)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    2.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8784    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6268    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4329    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0960    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,380)
2380

>  <Formula> (2,380)
C21H34O2

>  <MolWeight> (2,380)
318.49346

>  <Cat> (2,380)
S5805

>  <Name> (2,380)
Allopregnanolone

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
GABA Receptor

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
516-54-1

>  <URL> (2,380)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/04022413422D

 44 48  0  0  0  0  0  0  0  0999 V2000
   16.2413    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413    3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413    2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.9686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0632    8.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   11.0659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 36 37  1  0  0  0  0
 14 36  1  0  0  0  0
 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,381)
2381

>  <Formula> (2,381)
C29H27F2N7O5S

>  <MolWeight> (2,381)
623.6303864

>  <Cat> (2,381)
S5808

>  <Name> (2,381)
Relugolix

>  <Synonyms> (2,381)
RVT-601, TAK-385

>  <Target> (2,381)
GNRH Receptor

>  <Form> (2,381)
Free Base

>  <CAS> (2,381)
737789-87-6

>  <URL> (2,381)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,382)
2382

>  <Formula> (2,382)
C22H28ClNO5

>  <MolWeight> (2,382)
421.91442

>  <Cat> (2,382)
S5812

>  <Name> (2,382)
Choline Fenofibrate

>  <Synonyms> (2,382)
ABT-335

>  <Target> (2,382)
PPAR

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
856676-23-8

>  <URL> (2,382)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,383)
2383

>  <Formula> (2,383)
C75H70N6O6

>  <MolWeight> (2,383)
1151.3949

>  <Cat> (2,383)
S5816

>  <Name> (2,383)
Pyrvinium

>  <Synonyms> (2,383)
N/A

>  <Target> (2,383)
Parasite

>  <Form> (2,383)
Free Base

>  <CAS> (2,383)
3546-41-6

>  <URL> (2,383)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,384)
2384

>  <Formula> (2,384)
C5H9NO3

>  <MolWeight> (2,384)
131.12986

>  <Cat> (2,384)
S5820

>  <Name> (2,384)
L-Hydroxyproline

>  <Synonyms> (2,384)
trans-4-Hydroxy-L-proline

>  <Target> (2,384)
Others

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
51-35-4

>  <URL> (2,384)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,385)
2385

>  <Formula> (2,385)
C18H32O2

>  <MolWeight> (2,385)
280.44548

>  <Cat> (2,385)
S5821

>  <Name> (2,385)
Linoleic acid

>  <Synonyms> (2,385)
9,12-octadecadienoic acid

>  <Target> (2,385)
Others

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
60-33-3

>  <URL> (2,385)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/04022413422D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
2386

>  <Formula> (2,386)
C5H7NO3

>  <MolWeight> (2,386)
129.11398

>  <Cat> (2,386)
S5823

>  <Name> (2,386)
L-Pyroglutamic acid

>  <Synonyms> (2,386)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (2,386)
Others

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
98-79-3

>  <URL> (2,386)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,387)
2387

>  <Formula> (2,387)
C12H22O2

>  <MolWeight> (2,387)
198.30188

>  <Cat> (2,387)
S5827

>  <Name> (2,387)
Citronellyl acetate

>  <Synonyms> (2,387)
Citronellol acetate

>  <Target> (2,387)
Others

>  <Form> (2,387)
Free Base

>  <CAS> (2,387)
150-84-5

>  <URL> (2,387)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,388)
2388

>  <Formula> (2,388)
C5H10O5

>  <MolWeight> (2,388)
150.1299

>  <Cat> (2,388)
S5830

>  <Name> (2,388)
L-Xylose

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
Others

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
609-06-3

>  <URL> (2,388)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5607    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    7.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,389)
2389

>  <Formula> (2,389)
C17H11NO7

>  <MolWeight> (2,389)
341.27174

>  <Cat> (2,389)
S9193

>  <Name> (2,389)
Aristolochic acid A

>  <Synonyms> (2,389)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,389)
AP-1,NF-¦ÊB

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
313-67-7

>  <URL> (2,389)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,390)
2390

>  <Formula> (2,390)
C9H8O

>  <MolWeight> (2,390)
132.15922

>  <Cat> (2,390)
S9346

>  <Name> (2,390)
1-Indanone

>  <Synonyms> (2,390)
Indan-1-one, Alpha-Indanone

>  <Target> (2,390)
Others

>  <Form> (2,390)
Free Base

>  <CAS> (2,390)
83-33-0

>  <URL> (2,390)
http://www.selleckchem.com/products/1-indanone.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.4086    2.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7321    2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6114    1.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8226    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    4.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001    4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,391)
2391

>  <Formula> (2,391)
C9H13N2O9P

>  <MolWeight> (2,391)
324.181281

>  <Cat> (2,391)
S9451

>  <Name> (2,391)
Uridine 5'-monophosphate

>  <Synonyms> (2,391)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (2,391)
DNA/RNA Synthesis

>  <Form> (2,391)
Free Base

>  <CAS> (2,391)
58-97-9

>  <URL> (2,391)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,392)
2392

>  <Formula> (2,392)
C11H20O2

>  <MolWeight> (2,392)
184.2753

>  <Cat> (2,392)
S9452

>  <Name> (2,392)
10-Undecenoic acid

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
Others

>  <Form> (2,392)
Free Base

>  <CAS> (2,392)
112-38-9

>  <URL> (2,392)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,393)
2393

>  <Formula> (2,393)
C11H22O2

>  <MolWeight> (2,393)
186.29118

>  <Cat> (2,393)
S9454

>  <Name> (2,393)
Undecanoic acid

>  <Synonyms> (2,393)
Undecylic acid

>  <Target> (2,393)
Others

>  <Form> (2,393)
Free Base

>  <CAS> (2,393)
112-37-8

>  <URL> (2,393)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.9440    3.6416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6440    2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    5.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    5.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,394)
2394

>  <Formula> (2,394)
C11H11NO2

>  <MolWeight> (2,394)
189.21054

>  <Cat> (2,394)
S9457

>  <Name> (2,394)
Phensuximide

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
cAMP/cGMP

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
86-34-0

>  <URL> (2,394)
N/A

$$$$

csChFnd80/04022413422D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.3897    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    5.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1873    5.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    4.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118    6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    5.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    7.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9866    6.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    9.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    8.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8271    3.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    1.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    5.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    7.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    7.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    8.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5671    9.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943    6.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314    6.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1283    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    7.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    8.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0936    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936    9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    9.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   10.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   11.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    5.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663    7.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    5.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    4.7660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    9.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 19  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  2  0  0  0  0
  5 28  1  6  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 21  1  0  0  0  0
 21 33  1  1  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 31  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 38  1  0  0  0  0
 33 42  1  0  0  0  0
 33 43  1  0  0  0  0
 36 44  2  0  0  0  0
 38 45  1  1  0  0  0
 35 46  1  1  0  0  0
 35 47  1  6  0  0  0
 31 48  1  6  0  0  0
A   47
R
M  END
>  <Mol_ID> (2,395)
2395

>  <Formula> (2,395)
C29H38N5O8RS

>  <MolWeight> (2,395)
616.70572

>  <Cat> (2,395)
S9458

>  <Name> (2,395)
Ergoloid Mesylates

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Dopamine receptor, Serotonin receptor & Adrenergic receptor

>  <Form> (2,395)
Mesylates

>  <CAS> (2,395)
8067-24-1

>  <URL> (2,395)
N/A

$$$$

csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4218    2.9099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2091    3.6060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4218    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.2102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    1.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,396)
2396

>  <Formula> (2,396)
C11H22ClN

>  <MolWeight> (2,396)
203.75208

>  <Cat> (2,396)
S9459

>  <Name> (2,396)
Mecamylamine Hydrochloride

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
AChR

>  <Form> (2,396)
Hydrochloride

>  <CAS> (2,396)
826-39-1

>  <URL> (2,396)
N/A

$$$$

csChFnd80/04022413422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.8141    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1141    5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    4.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    2.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    7.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    7.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,397)
2397

>  <Formula> (2,397)
C11H12N2O2

>  <MolWeight> (2,397)
204.22518

>  <Cat> (2,397)
S9460

>  <Name> (2,397)
Ethotoin

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
Sodium Channel

>  <Form> (2,397)
Free Base

>  <CAS> (2,397)
86-35-1

>  <URL> (2,397)
N/A

$$$$

csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9583    1.4342    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
A   19
n
M  END
>  <Mol_ID> (2,398)
2398

>  <Formula> (2,398)
C14H21NO3R

>  <MolWeight> (2,398)
251.32144

>  <Cat> (2,398)
S9461

>  <Name> (2,398)
Benzonatate

>  <Synonyms> (2,398)
Benzononatine

>  <Target> (2,398)
Sodium Channel

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
32760-16-0

>  <URL> (2,398)
https://www.selleckchem.com/products/benzonatate.html

$$$$

csChFnd80/04022413422D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
2399

>  <Formula> (2,399)
C32H52Br2N4O4

>  <MolWeight> (2,399)
716.58768

>  <Cat> (2,399)
S9463

>  <Name> (2,399)
Demecarium Bromide

>  <Synonyms> (2,399)
N/A

>  <Target> (2,399)
AChR

>  <Form> (2,399)
Bromide

>  <CAS> (2,399)
56-94-0

>  <URL> (2,399)
N/A

$$$$

csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4869    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    4.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    5.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6348    6.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7824   13.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0513    4.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502    4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620    6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0628    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2746    5.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615    7.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751    4.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,400)
2400

>  <Formula> (2,400)
C25H31N3O6

>  <MolWeight> (2,400)
469.53014

>  <Cat> (2,400)
S9465

>  <Name> (2,400)
Methysergide Maleate

>  <Synonyms> (2,400)
N/A

>  <Target> (2,400)
5-HT Receptor

>  <Form> (2,400)
Maleate

>  <CAS> (2,400)
129-49-7

>  <URL> (2,400)
N/A

$$$$

csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.8768    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    3.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    2.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,401)
2401

>  <Formula> (2,401)
C15H21N5O3

>  <MolWeight> (2,401)
319.35894

>  <Cat> (2,401)
S9466

>  <Name> (2,401)
Methenamine Hippurate

>  <Synonyms> (2,401)
N/A

>  <Target> (2,401)
Bacterial

>  <Form> (2,401)
Hippurate

>  <CAS> (2,401)
5714-73-8

>  <URL> (2,401)
https://www.selleckchem.com/products/methenamine-hippurate.html

$$$$

csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,402)
2402

>  <Formula> (2,402)
C23H29N3O2S2

>  <MolWeight> (2,402)
443.62526

>  <Cat> (2,402)
S9467

>  <Name> (2,402)
Thiothixene

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
Dopamine receptor & Adrenergic receptor

>  <Form> (2,402)
Free Base

>  <CAS> (2,402)
3313-26-6

>  <URL> (2,402)
N/A

$$$$

csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.7284    6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0825    9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9497   11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3299   11.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168   12.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1971   12.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482    6.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217    5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    2.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9385    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 22 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 16 31  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,403)
2403

>  <Formula> (2,403)
C31H41ClFNO3

>  <MolWeight> (2,403)
530.1135432

>  <Cat> (2,403)
S9469

>  <Name> (2,403)
Haloperidol Decanoate

>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
D2R

>  <Form> (2,403)
Decanoate

>  <CAS> (2,403)
74050-97-8

>  <URL> (2,403)
N/A

$$$$

csChFnd80/04022413422D

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 35 23  1  0  0  0  0
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 23 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 46 48  2  0  0  0  0
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M  END
>  <Mol_ID> (2,404)
2404

>  <Formula> (2,404)
C36H60N2O8S

>  <MolWeight> (2,404)
680.9352

>  <Cat> (2,404)
S9470

>  <Name> (2,404)
Penbutolol Sulfate

>  <Synonyms> (2,404)
(-)-Terbuclomine

>  <Target> (2,404)
Adrenergic Receptor

>  <Form> (2,404)
Sulfate

>  <CAS> (2,404)
38363-32-5

>  <URL> (2,404)
https://www.selleckchem.com/products/penbutolol-sulfate.html

$$$$

csChFnd80/04022413422D

 36 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,405)
2405

>  <Formula> (2,405)
C20H34GdN5O10

>  <MolWeight> (2,405)
661.76146

>  <Cat> (2,405)
S9471

>  <Name> (2,405)
Gadoversetamide

>  <Synonyms> (2,405)
N/A

>  <Target> (2,405)
N/A

>  <Form> (2,405)
Free Base

>  <CAS> (2,405)
131069-91-5

>  <URL> (2,405)
N/A

$$$$

csChFnd80/04022413422D

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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,406)
2406

>  <Formula> (2,406)
C12H21N5O3

>  <MolWeight> (2,406)
283.32684

>  <Cat> (2,406)
S9472

>  <Name> (2,406)
Oxtriphylline

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
PDE Inhibitor, Adenosine receptor, & Histone deacetylase

>  <Form> (2,406)
Free Base

>  <CAS> (2,406)
4499-40-5

>  <URL> (2,406)
N/A

$$$$

csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
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 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,407)
2407

>  <Formula> (2,407)
C30H48O6

>  <MolWeight> (2,407)
504.69852

>  <Cat> (2,407)
S9502

>  <Name> (2,407)
Madecassic acid

>  <Synonyms> (2,407)
Brahmic acid

>  <Target> (2,407)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,407)
Free Base

>  <CAS> (2,407)
18449-41-7

>  <URL> (2,407)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,408)
2408

>  <Formula> (2,408)
C8H11NO3

>  <MolWeight> (2,408)
169.17784

>  <Cat> (2,408)
S9507

>  <Name> (2,408)
(?)-Norepinephrine

>  <Synonyms> (2,408)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (2,408)
Adrenergic Receptor

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
51-41-2

>  <URL> (2,408)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    4.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9526    1.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,409)
2409

>  <Formula> (2,409)
C11H10BrN5

>  <MolWeight> (2,409)
292.1346

>  <Cat> (2,409)
S9508

>  <Name> (2,409)
Brimonidine

>  <Synonyms> (2,409)
Bromoxidine, UK 14304

>  <Target> (2,409)
Adrenergic Receptor

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
59803-98-4

>  <URL> (2,409)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4527    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8776    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,410)
2410

>  <Formula> (2,410)
C15H25ClN2O4S

>  <MolWeight> (2,410)
364.888

>  <Cat> (2,410)
S9509

>  <Name> (2,410)
Tiapride Hydrochloride

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
Dopamine Receptor

>  <Form> (2,410)
hydrochloride

>  <CAS> (2,410)
51012-33-0

>  <URL> (2,410)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
2411

>  <Formula> (2,411)
C19H22ClN

>  <MolWeight> (2,411)
299.83768

>  <Cat> (2,411)
S9510

>  <Name> (2,411)
Protriptyline hydrochloride

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
5-HT Receptor

>  <Form> (2,411)
hydrochloride

>  <CAS> (2,411)
1225-55-4

>  <URL> (2,411)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,412)
2412

>  <Formula> (2,412)
C17H16O5

>  <MolWeight> (2,412)
300.30594

>  <Cat> (2,412)
S9552

>  <Name> (2,412)
Farrerol

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
Others

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
24211-30-1

>  <URL> (2,412)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,413)
2413

>  <Formula> (2,413)
C17H24BrNO4

>  <MolWeight> (2,413)
386.28076

>  <Cat> (2,413)
S9560

>  <Name> (2,413)
Anisodamine Hydrobromide

>  <Synonyms> (2,413)
6-Hydroxyhyoscyamine

>  <Target> (2,413)
AChR,Adrenergic Receptor,Anti-infection,Immunology & Inflammation related

>  <Form> (2,413)
Hydrobromide

>  <CAS> (2,413)
55449-49-5

>  <URL> (2,413)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/04022413422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
2414

>  <Formula> (2,414)
C24H37ClN2O2

>  <MolWeight> (2,414)
421.01578

>  <Cat> (2,414)
S9566

>  <Name> (2,414)
Bepridil hydrochloride

>  <Synonyms> (2,414)
CERM 1978

>  <Target> (2,414)
Calcium Channel

>  <Form> (2,414)
hydrochloride

>  <CAS> (2,414)
74764-40-2

>  <URL> (2,414)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/04022413422D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,415)
2415

>  <Formula> (2,415)
C36H49N5O8S

>  <MolWeight> (2,415)
711.86796

>  <Cat> (2,415)
S9567

>  <Name> (2,415)
Indinavir Sulfate

>  <Synonyms> (2,415)
Crixivan, L-735524, MK-639

>  <Target> (2,415)
COVID-19,HIV Protease

>  <Form> (2,415)
Sulfate

>  <CAS> (2,415)
157810-81-6

>  <URL> (2,415)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (2,416)
2416

>  <Formula> (2,416)
C9H17Cl2N5O3

>  <MolWeight> (2,416)
314.16898

>  <Cat> (2,416)
S9568

>  <Name> (2,416)
Sapropterin Dihydrochloride

>  <Synonyms> (2,416)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (2,416)
Hydroxylase

>  <Form> (2,416)
Dihydrochloride

>  <CAS> (2,416)
69056-38-8

>  <URL> (2,416)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/04022413422D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <Mol_ID> (2,417)
2417

>  <Formula> (2,417)
C3H4N2

>  <MolWeight> (2,417)
68.07726

>  <Cat> (2,417)
S6006

>  <Name> (2,417)
Imidazole

>  <Synonyms> (2,417)
1,3-diazole; glyoxaline; 1,3-diazacyclopenta-2,4-diene

>  <Target> (2,417)
Others

>  <Form> (2,417)
free base

>  <CAS> (2,417)
288-32-4

>  <URL> (2,417)
http://www.selleck.cn/products/imidazole.html

$$$$

csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9597    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,418)
2418

>  <Formula> (2,418)
C15H16O2

>  <MolWeight> (2,418)
228.28634

>  <Cat> (2,418)
S6007

>  <Name> (2,418)
Bisphenol A

>  <Synonyms> (2,418)
N/A

>  <Target> (2,418)
Others

>  <Form> (2,418)
free base

>  <CAS> (2,418)
80-05-7

>  <URL> (2,418)
http://www.selleck.cn/products/bisphenol-a.html

$$$$

csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,419)
2419

>  <Formula> (2,419)
C12H18O

>  <MolWeight> (2,419)
178.27072

>  <Cat> (2,419)
S6173

>  <Name> (2,419)
Amylmetacresol

>  <Synonyms> (2,419)
N/A

>  <Target> (2,419)
Anti-infection

>  <Form> (2,419)
free base

>  <CAS> (2,419)
1300-94-3

>  <URL> (2,419)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,420)
2420

>  <Formula> (2,420)
C7H10O4S

>  <MolWeight> (2,420)
190.2169

>  <Cat> (2,420)
S6188

>  <Name> (2,420)
p-Toluenesulfonic acid monohydrate

>  <Synonyms> (2,420)
4-Methylbenzenesulfonic acid monohydrate, Tosylic acid monohydrate, tosic acid monohydrate, para-toluene sulfonate monohydrate, tosylate monohydrate

>  <Target> (2,420)
Others

>  <Form> (2,420)
monohydrate

>  <CAS> (2,420)
6192-52-5

>  <URL> (2,420)
http://www.selleck.cn/products/p-toluenesulfonic-acid-monohydrate.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
   13.2506    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4062    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,421)
2421

>  <Formula> (2,421)
C18H14N3NaO3S

>  <MolWeight> (2,421)
375.37683

>  <Cat> (2,421)
S6189

>  <Name> (2,421)
Acid Yellow 36

>  <Synonyms> (2,421)
Metanil Yellow

>  <Target> (2,421)
Others

>  <Form> (2,421)
free base

>  <CAS> (2,421)
587-98-4

>  <URL> (2,421)
http://www.selleck.cn/products/acid-yellow-36.html

$$$$

csChFnd80/04022413422D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.7331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
2422

>  <Formula> (2,422)
C2H8ClN

>  <MolWeight> (2,422)
81.54462

>  <Cat> (2,422)
S6197

>  <Name> (2,422)
Dimethylamine hydrochloride

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Others

>  <Form> (2,422)
hydrochloride

>  <CAS> (2,422)
506-59-2

>  <URL> (2,422)
http://www.selleck.cn/products/dimethylamine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,423)
2423

>  <Formula> (2,423)
C15H24O

>  <MolWeight> (2,423)
220.35046

>  <Cat> (2,423)
S6202

>  <Name> (2,423)
Butylated hydroxytoluene

>  <Synonyms> (2,423)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (2,423)
Others

>  <Form> (2,423)
free base

>  <CAS> (2,423)
128-37-0

>  <URL> (2,423)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,424)
2424

>  <Formula> (2,424)
C5H8O3

>  <MolWeight> (2,424)
116.11522

>  <Cat> (2,424)
S6207

>  <Name> (2,424)
Levulinic acid

>  <Synonyms> (2,424)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (2,424)
Others

>  <Form> (2,424)
free base

>  <CAS> (2,424)
123-76-2

>  <URL> (2,424)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6367    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,425)
2425

>  <Formula> (2,425)
C8H6O4

>  <MolWeight> (2,425)
166.13084

>  <Cat> (2,425)
S6215

>  <Name> (2,425)
Phthalic acid

>  <Synonyms> (2,425)
1,2-Benzenedioic acid

>  <Target> (2,425)
Others

>  <Form> (2,425)
free base

>  <CAS> (2,425)
88-99-3

>  <URL> (2,425)
http://www.selleck.cn/products/phthalic-acid.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,426)
2426

>  <Formula> (2,426)
C8H8O2

>  <MolWeight> (2,426)
136.14792

>  <Cat> (2,426)
S6217

>  <Name> (2,426)
o-Toluic acid

>  <Synonyms> (2,426)
2-methylbenzoic acid, Orthotoluic acid

>  <Target> (2,426)
Others

>  <Form> (2,426)
free base

>  <CAS> (2,426)
118-90-1

>  <URL> (2,426)
http://www.selleck.cn/products/o-toluic-acid.html

$$$$

csChFnd80/04022413422D

 18 16  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2026    1.9342    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
2427

>  <Formula> (2,427)
C12H25NaO4S

>  <MolWeight> (2,427)
288.37927

>  <Cat> (2,427)
S6218

>  <Name> (2,427)
Sodium lauryl sulfate

>  <Synonyms> (2,427)
N/A

>  <Target> (2,427)
Others

>  <Form> (2,427)
free base

>  <CAS> (2,427)
151-21-3

>  <URL> (2,427)
http://www.selleck.cn/products/sodium-lauryl-sulfate.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
2428

>  <Formula> (2,428)
C10H10O2

>  <MolWeight> (2,428)
162.1852

>  <Cat> (2,428)
S6221

>  <Name> (2,428)
Methyl cinnamate

>  <Synonyms> (2,428)
N/A

>  <Target> (2,428)
AMPK,CaMK,Tyrosinase

>  <Form> (2,428)
free base

>  <CAS> (2,428)
103-26-4

>  <URL> (2,428)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.8582    3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    5.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    7.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,429)
2429

>  <Formula> (2,429)
C12H20O7

>  <MolWeight> (2,429)
276.283

>  <Cat> (2,429)
S6223

>  <Name> (2,429)
Triethyl citrate

>  <Synonyms> (2,429)
Ethyl citrate, E1505, Citric acid ethyl ester

>  <Target> (2,429)
Others

>  <Form> (2,429)
free base

>  <CAS> (2,429)
77-93-0

>  <URL> (2,429)
http://www.selleck.cn/products/triethyl-citrate.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,430)
2430

>  <Formula> (2,430)
C7H7NO2

>  <MolWeight> (2,430)
137.13598

>  <Cat> (2,430)
S6231

>  <Name> (2,430)
Methyl nicotinate

>  <Synonyms> (2,430)
methyl pyridine-3-carboxylate

>  <Target> (2,430)
Others

>  <Form> (2,430)
free base

>  <CAS> (2,430)
93-60-7

>  <URL> (2,430)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/04022413422D

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,431)
2431

>  <Formula> (2,431)
CH6ClN

>  <MolWeight> (2,431)
67.51804

>  <Cat> (2,431)
S6232

>  <Name> (2,431)
Methylamine hydrochloride

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
Others

>  <Form> (2,431)
hydrochloride

>  <CAS> (2,431)
593-51-1

>  <URL> (2,431)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,432)
2432

>  <Formula> (2,432)
C4H6O6

>  <MolWeight> (2,432)
150.08684

>  <Cat> (2,432)
S6233

>  <Name> (2,432)
Tartaric acid

>  <Synonyms> (2,432)
2,3-Dihydroxysuccinic acid; Threaric acid; Racemic acid; Uvic acid; Paratartaric acid; Winestone

>  <Target> (2,432)
Others

>  <Form> (2,432)
free base

>  <CAS> (2,432)
87-69-4

>  <URL> (2,432)
http://www.selleck.cn/products/tartaric-acid.html

$$$$

csChFnd80/04022413422D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,433)
2433

>  <Formula> (2,433)
C3H5NaO3

>  <MolWeight> (2,433)
112.05977

>  <Cat> (2,433)
S6010

>  <Name> (2,433)
Sodium L-lactate

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Others

>  <Form> (2,433)
free base

>  <CAS> (2,433)
867-56-1

>  <URL> (2,433)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/04022413422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (2,434)
2434

>  <Formula> (2,434)
C2H5NO

>  <MolWeight> (2,434)
59.0672

>  <Cat> (2,434)
S6011

>  <Name> (2,434)
Acetamide

>  <Synonyms> (2,434)
ethanamide, Acetic acid amide

>  <Target> (2,434)
Others

>  <Form> (2,434)
free base

>  <CAS> (2,434)
60-35-5

>  <URL> (2,434)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/04022413422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,435)
2435

>  <Formula> (2,435)
C6H5NO2

>  <MolWeight> (2,435)
123.1094

>  <Cat> (2,435)
S6014

>  <Name> (2,435)
Isonicotinic acid

>  <Synonyms> (2,435)
Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid

>  <Target> (2,435)
Others

>  <Form> (2,435)
free base

>  <CAS> (2,435)
55-22-1

>  <URL> (2,435)
http://www.selleck.cn/products/isonicotinic-acid.html

$$$$

csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
2436

>  <Formula> (2,436)
C18H34O4

>  <MolWeight> (2,436)
314.46016

>  <Cat> (2,436)
S6041

>  <Name> (2,436)
Dibutyl sebacate

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
Others

>  <Form> (2,436)
free base

>  <CAS> (2,436)
109-43-3

>  <URL> (2,436)
http://www.selleck.cn/products/dibutyl-sebacate.html

$$$$

csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
2437

>  <Formula> (2,437)
C12H22O11

>  <MolWeight> (2,437)
342.29648

>  <Cat> (2,437)
S6047

>  <Name> (2,437)
Lactose

>  <Synonyms> (2,437)
N/A

>  <Target> (2,437)
Others

>  <Form> (2,437)
free base

>  <CAS> (2,437)
63-42-3

>  <URL> (2,437)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2310    2.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4111    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
2438

>  <Formula> (2,438)
C10H14O

>  <MolWeight> (2,438)
150.21756

>  <Cat> (2,438)
S6049

>  <Name> (2,438)
(+)-(S)-Carvone

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
Others

>  <Form> (2,438)
free base

>  <CAS> (2,438)
2244-16-8

>  <URL> (2,438)
http://www.selleck.cn/products/s-carvone.html

$$$$

csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    5.7641    2.4671    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4116    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7564    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    2.1464    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 13  1  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (2,439)
2439

>  <Formula> (2,439)
C7H4NNaO3RS

>  <MolWeight> (2,439)
205.16633

>  <Cat> (2,439)
S6052

>  <Name> (2,439)
Saccharin sodium salt hydrate

>  <Synonyms> (2,439)
O-Sulfobenzimide sodium salt hydrate, O-Benzoic sulfimide sodium salt hydrate, Saccharimide sodium salt hydrate

>  <Target> (2,439)
Others

>  <Form> (2,439)
hydrate

>  <CAS> (2,439)
82385-42-0

>  <URL> (2,439)
http://www.selleck.cn/products/saccharin-sodium-salt-hydrate.html

$$$$

csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4444    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,440)
2440

>  <Formula> (2,440)
C8H6O3

>  <MolWeight> (2,440)
150.13144

>  <Cat> (2,440)
S6053

>  <Name> (2,440)
Phenylglyoxylic acid

>  <Synonyms> (2,440)
Benzoyl formate, Phenylglyoxalic acid, Phenylglyoxylate

>  <Target> (2,440)
Others

>  <Form> (2,440)
free base

>  <CAS> (2,440)
611-73-4

>  <URL> (2,440)
http://www.selleck.cn/products/phenylglyoxylic-acid.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,441)
2441

>  <Formula> (2,441)
C10H16

>  <MolWeight> (2,441)
136.23404

>  <Cat> (2,441)
S6055

>  <Name> (2,441)
(S)-(?)-Limonene

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
Others

>  <Form> (2,441)
free base

>  <CAS> (2,441)
5989-54-8

>  <URL> (2,441)
http://www.selleck.cn/products/limonene.html

$$$$

csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,442)
2442

>  <Formula> (2,442)
C15H24

>  <MolWeight> (2,442)
204.35106

>  <Cat> (2,442)
S6058

>  <Name> (2,442)
¦Â-Caryophyllene

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Immunology & Inflammation related

>  <Form> (2,442)
free base

>  <CAS> (2,442)
87-44-5

>  <URL> (2,442)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/04022413422D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.6114   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   13.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9990   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   14.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9741    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7113   14.7563    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0528    0.0490    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
2443

>  <Formula> (2,443)
C32H22N6Na2O6S2

>  <MolWeight> (2,443)
696.66322

>  <Cat> (2,443)
S6065

>  <Name> (2,443)
Congo Red

>  <Synonyms> (2,443)
Direct Red 28

>  <Target> (2,443)
Dyes

>  <Form> (2,443)
free base

>  <CAS> (2,443)
573-58-0

>  <URL> (2,443)
http://www.selleck.cn/products/congo-red.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,444)
2444

>  <Formula> (2,444)
C7H6Cl2O

>  <MolWeight> (2,444)
177.02794

>  <Cat> (2,444)
S6067

>  <Name> (2,444)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
Antiviral,Bacterial

>  <Form> (2,444)
free base

>  <CAS> (2,444)
1777-82-8

>  <URL> (2,444)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,445)
2445

>  <Formula> (2,445)
C22H26N2O9

>  <MolWeight> (2,445)
462.44984

>  <Cat> (2,445)
S6068

>  <Name> (2,445)
Doxycycline monohydrate

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
Antibiotics

>  <Form> (2,445)
monohydrate

>  <CAS> (2,445)
17086-28-1

>  <URL> (2,445)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,446)
2446

>  <Formula> (2,446)
C14H11Cl2NO2

>  <MolWeight> (2,446)
296.14864

>  <Cat> (2,446)
S6073

>  <Name> (2,446)
Diclofenac acid

>  <Synonyms> (2,446)
N/A

>  <Target> (2,446)
COX,Immunology & Inflammation related

>  <Form> (2,446)
free base

>  <CAS> (2,446)
15307-86-5

>  <URL> (2,446)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,447)
2447

>  <Formula> (2,447)
C7H14O2

>  <MolWeight> (2,447)
130.18486

>  <Cat> (2,447)
S6079

>  <Name> (2,447)
2-Methylhexanoic acid

>  <Synonyms> (2,447)
N/A

>  <Target> (2,447)
Others

>  <Form> (2,447)
free base

>  <CAS> (2,447)
4536-23-6

>  <URL> (2,447)
http://www.selleck.cn/products/2-methylhexanoic-acid.html

$$$$

csChFnd80/04022413422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,448)
2448

>  <Formula> (2,448)
C29H50O2

>  <MolWeight> (2,448)
430.7061

>  <Cat> (2,448)
S6104

>  <Name> (2,448)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
Vitamin

>  <Form> (2,448)
free base

>  <CAS> (2,448)
10191-41-0

>  <URL> (2,448)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (2,449)
2449

>  <Formula> (2,449)
C8H10NO6PR

>  <MolWeight> (2,449)
247.141861

>  <Cat> (2,449)
S6115

>  <Name> (2,449)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (2,449)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (2,449)
DNA/RNA Synthesis

>  <Form> (2,449)
hydrate

>  <CAS> (2,449)
853645-22-4

>  <URL> (2,449)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,450)
2450

>  <Formula> (2,450)
C10H18O

>  <MolWeight> (2,450)
154.24932

>  <Cat> (2,450)
S6118

>  <Name> (2,450)
Terpinen-4-ol

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Fungal

>  <Form> (2,450)
free base

>  <CAS> (2,450)
562-74-3

>  <URL> (2,450)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,451)
2451

>  <Formula> (2,451)
C18H32O16

>  <MolWeight> (2,451)
504.43708

>  <Cat> (2,451)
S6121

>  <Name> (2,451)
Maltotriose

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
Others

>  <Form> (2,451)
free base

>  <CAS> (2,451)
1109-28-0

>  <URL> (2,451)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/04022413422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,452)
2452

>  <Formula> (2,452)
C15H26O

>  <MolWeight> (2,452)
222.36634

>  <Cat> (2,452)
S6136

>  <Name> (2,452)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (2,452)
N/A

>  <Target> (2,452)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,452)
free base

>  <CAS> (2,452)
515-69-5

>  <URL> (2,452)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/04022413422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    5.0519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    8.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    8.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    7.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    9.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    9.6995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1643    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    3.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    4.8497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8181    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0473    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.1146    4.8598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
2453

>  <Formula> (2,453)
C20H11N2Na3O10S3

>  <MolWeight> (2,453)
604.47305

>  <Cat> (2,453)
S6152

>  <Name> (2,453)
Acid Red 27

>  <Synonyms> (2,453)
Azorubin S, Amaranth

>  <Target> (2,453)
Others

>  <Form> (2,453)
free base

>  <CAS> (2,453)
915-67-3

>  <URL> (2,453)
http://www.selleck.cn/products/acid-red-27.html

$$$$

csChFnd80/04022413422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,454)
2454

>  <Formula> (2,454)
C15H30O2

>  <MolWeight> (2,454)
242.3975

>  <Cat> (2,454)
S6234

>  <Name> (2,454)
Pentadecanoic acid

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
Others

>  <Form> (2,454)
free base

>  <CAS> (2,454)
1002-84-2

>  <URL> (2,454)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,455)
2455

>  <Formula> (2,455)
C8H7NaO4

>  <MolWeight> (2,455)
190.12855

>  <Cat> (2,455)
S6235

>  <Name> (2,455)
Sodium dehydroacetate

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
Bacterial

>  <Form> (2,455)
free base

>  <CAS> (2,455)
4418-26-2

>  <URL> (2,455)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,456)
2456

>  <Formula> (2,456)
C3H6O3

>  <MolWeight> (2,456)
90.07794

>  <Cat> (2,456)
S6250

>  <Name> (2,456)
L-Lactic acid

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Others

>  <Form> (2,456)
free base

>  <CAS> (2,456)
79-33-4

>  <URL> (2,456)
http://www.selleck.cn/products/l-lactic-acid.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,457)
2457

>  <Formula> (2,457)
C8H6O4

>  <MolWeight> (2,457)
166.13084

>  <Cat> (2,457)
S6251

>  <Name> (2,457)
Terephthalic acid

>  <Synonyms> (2,457)
para-Phthalic acid; 1,4-Benzenedioic acid

>  <Target> (2,457)
Others

>  <Form> (2,457)
free base

>  <CAS> (2,457)
100-21-0

>  <URL> (2,457)
http://www.selleck.cn/products/terephthalic-acid.html

$$$$

csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
2458

>  <Formula> (2,458)
C8H15NO6

>  <MolWeight> (2,458)
221.2078

>  <Cat> (2,458)
S6257

>  <Name> (2,458)
N-Acetylglucosamine

>  <Synonyms> (2,458)
GlcNAc

>  <Target> (2,458)
Others

>  <Form> (2,458)
free base

>  <CAS> (2,458)
7512-17-6

>  <URL> (2,458)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6370    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
2459

>  <Formula> (2,459)
C3H8O2

>  <MolWeight> (2,459)
76.09442

>  <Cat> (2,459)
S6258

>  <Name> (2,459)
1,2-Propanediol

>  <Synonyms> (2,459)
1,2-Dihydroxypropane, Propylene glycol, Methyl ethyl glycol

>  <Target> (2,459)
Others

>  <Form> (2,459)
free base

>  <CAS> (2,459)
57-55-6

>  <URL> (2,459)
http://www.selleck.cn/products/propanediol.html

$$$$

csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
2460

>  <Formula> (2,460)
CH3NO2

>  <MolWeight> (2,460)
61.04002

>  <Cat> (2,460)
S6262

>  <Name> (2,460)
Ammonium formate

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Others

>  <Form> (2,460)
free base

>  <CAS> (2,460)
540-69-2

>  <URL> (2,460)
http://www.selleck.cn/products/ammonium-formate.html

$$$$

csChFnd80/04022413422D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (2,461)
2461

>  <Formula> (2,461)
C27H30O16R

>  <MolWeight> (2,461)
610.5175

>  <Cat> (2,461)
S6264

>  <Name> (2,461)
Rutin hydrate

>  <Synonyms> (2,461)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (2,461)
Others

>  <Form> (2,461)
free base

>  <CAS> (2,461)
207671-50-9

>  <URL> (2,461)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,462)
2462

>  <Formula> (2,462)
C10H16

>  <MolWeight> (2,462)
136.23404

>  <Cat> (2,462)
S6275

>  <Name> (2,462)
(?)-¦Â-Pinene

>  <Synonyms> (2,462)
Nopinene

>  <Target> (2,462)
Others

>  <Form> (2,462)
free base

>  <CAS> (2,462)
18172-67-3

>  <URL> (2,462)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/04022413422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,463)
2463

>  <Formula> (2,463)
CNNaS

>  <MolWeight> (2,463)
81.07217

>  <Cat> (2,463)
S6281

>  <Name> (2,463)
Sodium Thiocyanate

>  <Synonyms> (2,463)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (2,463)
Interleukins,ROS

>  <Form> (2,463)
free base

>  <CAS> (2,463)
540-72-7

>  <URL> (2,463)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
2464

>  <Formula> (2,464)
C8H20BrN

>  <MolWeight> (2,464)
210.1551

>  <Cat> (2,464)
S6284

>  <Name> (2,464)
Tetraethylammonium bromide

>  <Synonyms> (2,464)
TEAB, TEA bromide

>  <Target> (2,464)
Potassium Channel

>  <Form> (2,464)
bromide

>  <CAS> (2,464)
71-91-0

>  <URL> (2,464)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/04022413422D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,465)
2465

>  <Formula> (2,465)
C26H38Cl2N10O4

>  <MolWeight> (2,465)
625.55052

>  <Cat> (2,465)
S6288

>  <Name> (2,465)
Chlorhexidine diacetate

>  <Synonyms> (2,465)
Hibitane diacetate

>  <Target> (2,465)
Anti-infection

>  <Form> (2,465)
diacetate

>  <CAS> (2,465)
56-95-1

>  <URL> (2,465)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,466)
2466

>  <Formula> (2,466)
C8H16O2

>  <MolWeight> (2,466)
144.21144

>  <Cat> (2,466)
S6296

>  <Name> (2,466)
Octanoic acid

>  <Synonyms> (2,466)
caprylic acid

>  <Target> (2,466)
Others

>  <Form> (2,466)
free base

>  <CAS> (2,466)
124-07-2

>  <URL> (2,466)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,467)
2467

>  <Formula> (2,467)
C11H13NO4

>  <MolWeight> (2,467)
223.22522

>  <Cat> (2,467)
S6316

>  <Name> (2,467)
N-Acetyl-L-tyrosine

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
Others

>  <Form> (2,467)
free base

>  <CAS> (2,467)
537-55-3

>  <URL> (2,467)
http://www.selleck.cn/products/n-acetyl-l-tyrosine.html

$$$$

csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,468)
2468

>  <Formula> (2,468)
C11H14N2O

>  <MolWeight> (2,468)
190.24166

>  <Cat> (2,468)
S6324

>  <Name> (2,468)
5-Methoxytryptamine

>  <Synonyms> (2,468)
Mexamine, Methoxytryptamine

>  <Target> (2,468)
5-HT Receptor

>  <Form> (2,468)
free base

>  <CAS> (2,468)
608-07-1

>  <URL> (2,468)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,469)
2469

>  <Formula> (2,469)
C7H8O3

>  <MolWeight> (2,469)
140.13662

>  <Cat> (2,469)
S6335

>  <Name> (2,469)
Ethyl maltol

>  <Synonyms> (2,469)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (2,469)
Others

>  <Form> (2,469)
free base

>  <CAS> (2,469)
4940-11-8

>  <URL> (2,469)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/04022413422D

 33 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,470)
2470

>  <Formula> (2,470)
C27H50O6

>  <MolWeight> (2,470)
470.6823

>  <Cat> (2,470)
S6342

>  <Name> (2,470)
Glycerol Tri-n-octanoate

>  <Synonyms> (2,470)
Glycerol trioctanoate, Glycerol tricaprylate, Trioctanoin, Tricaprylin

>  <Target> (2,470)
Others

>  <Form> (2,470)
free base

>  <CAS> (2,470)
538-23-8

>  <URL> (2,470)
http://www.selleck.cn/products/glycerol-tri-n-octanoate.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,471)
2471

>  <Formula> (2,471)
C6H10O7

>  <MolWeight> (2,471)
194.1394

>  <Cat> (2,471)
S6343

>  <Name> (2,471)
D-Glucuronic acid

>  <Synonyms> (2,471)
D-Glucopyranuronic Acid

>  <Target> (2,471)
Others

>  <Form> (2,471)
free base

>  <CAS> (2,471)
6556-12-3

>  <URL> (2,471)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,472)
2472

>  <Formula> (2,472)
C5H10O5

>  <MolWeight> (2,472)
150.1299

>  <Cat> (2,472)
S6346

>  <Name> (2,472)
L-(+)-Arabinose

>  <Synonyms> (2,472)
DL-Arabinose, Pectinose

>  <Target> (2,472)
Others

>  <Form> (2,472)
free base

>  <CAS> (2,472)
5328-37-0

>  <URL> (2,472)
https://www.selleckchem.com/products/l--arabinose.html

$$$$

csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,473)
2473

>  <Formula> (2,473)
C4H11N3O3

>  <MolWeight> (2,473)
149.14844

>  <Cat> (2,473)
S6023

>  <Name> (2,473)
Creatine monohydrate

>  <Synonyms> (2,473)
Methylguanidoacetic acid monohydrate

>  <Target> (2,473)
Others

>  <Form> (2,473)
monohydrate

>  <CAS> (2,473)
6020-87-7

>  <URL> (2,473)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,474)
2474

>  <Formula> (2,474)
C12H19ClN4O7P2S

>  <MolWeight> (2,474)
460.767382

>  <Cat> (2,474)
S6102

>  <Name> (2,474)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (2,474)
cocarboxylase hydrochloride

>  <Target> (2,474)
Vitamin

>  <Form> (2,474)
hydrochloride

>  <CAS> (2,474)
154-87-0

>  <URL> (2,474)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,475)
2475

>  <Formula> (2,475)
C3H7NO3

>  <MolWeight> (2,475)
105.09258

>  <Cat> (2,475)
S6224

>  <Name> (2,475)
(R)-Serine

>  <Synonyms> (2,475)
N/A

>  <Target> (2,475)
NMDAR

>  <Form> (2,475)
free base

>  <CAS> (2,475)
312-84-5

>  <URL> (2,475)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,476)
2476

>  <Formula> (2,476)
C5H9NO4

>  <MolWeight> (2,476)
147.12926

>  <Cat> (2,476)
S6266

>  <Name> (2,476)
(S)-Glutamic acid

>  <Synonyms> (2,476)
L-Glutamic acid

>  <Target> (2,476)
GluR

>  <Form> (2,476)
free base

>  <CAS> (2,476)
56-86-0

>  <URL> (2,476)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/04022413422D

 38 36  0  0  0  0  0  0  0  0999 V2000
    7.2483    7.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    8.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    5.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    6.0897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2521    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.0279    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    8.1890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.2094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    9.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0636    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    1.2726    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
A   37
?xNa+?
A   38
yH2O
M  END
>  <Mol_ID> (2,477)
2477

>  <Formula> (2,477)
C6H18O24P6R2

>  <MolWeight> (2,477)
660.035286

>  <Cat> (2,477)
S6315

>  <Name> (2,477)
Sodium phytate hydrate

>  <Synonyms> (2,477)
Phytic acid sodium hydrate, Dodecasodium phytate, Myo-inositol hexakis, Inositol hexakisphosphate

>  <Target> (2,477)
Others

>  <Form> (2,477)
hydrate

>  <CAS> (2,477)
14306-25-3

>  <URL> (2,477)
http://www.selleck.cn/products/sodium-phytate-hydrate.html

$$$$

csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
2478

>  <Formula> (2,478)
C18H20FN3O4

>  <MolWeight> (2,478)
361.3675032

>  <Cat> (2,478)
S1463

>  <Name> (2,478)
Ofloxacin

>  <Synonyms> (2,478)
DL8280

>  <Target> (2,478)
Topoisomerase

>  <Form> (2,478)
Free Base

>  <CAS> (2,478)
82419-36-1

>  <URL> (2,478)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,479)
2479

>  <Formula> (2,479)
C16H24N2O4

>  <MolWeight> (2,479)
308.37276

>  <Cat> (2,479)
S1591

>  <Name> (2,479)
Bestatin (NK421)

>  <Synonyms> (2,479)
Ubenimex,NK421

>  <Target> (2,479)
Immunology & Inflammation related

>  <Form> (2,479)
Free Base

>  <CAS> (2,479)
58970-76-6

>  <URL> (2,479)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/04022413422D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   13.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6002   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8127   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   14.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2375   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4500   14.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2375   12.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4542   11.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4542    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666    9.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418    9.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   14.1786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   13.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   11.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   13.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   15.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   15.5786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   18.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965    9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    9.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    9.2762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9629   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   11.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   10.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878    9.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878    8.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    7.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    8.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    6.4343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8211    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3920    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9871    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    6.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    4.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8211    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    3.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2460    4.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    4.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4584    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    7.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0999    5.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2012    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8169    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8791   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   13.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.1494    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  1  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
 13 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 27 74  1  0  0  0  0
 73 75  2  0  0  0  0
 74 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 77  1  0  0  0  0
 67 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 70 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 88  2  0  0  0  0
 21 93  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 25 97  1  1  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
 98100  1  0  0  0  0
M  END
>  <Mol_ID> (2,480)
2480

>  <Formula> (2,480)
C66H101N17O16SZn

>  <MolWeight> (2,480)
1486.06744

>  <Cat> (2,480)
S1791

>  <Name> (2,480)
Bacitracin Zinc

>  <Synonyms> (2,480)
Zinc Bacitracin

>  <Target> (2,480)
Antibiotics,Bacterial

>  <Form> (2,480)
Free Base

>  <CAS> (2,480)
1405-89-6

>  <URL> (2,480)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/04022413422D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,481)
2481

>  <Formula> (2,481)
C7H16ClNO2

>  <MolWeight> (2,481)
181.66044

>  <Cat> (2,481)
S1805

>  <Name> (2,481)
Acetylcholine Chloride

>  <Synonyms> (2,481)
ACh chloride

>  <Target> (2,481)
AChR

>  <Form> (2,481)
Chloride

>  <CAS> (2,481)
60-31-1

>  <URL> (2,481)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
2482

>  <Formula> (2,482)
C12H15ClO3

>  <MolWeight> (2,482)
242.6987

>  <Cat> (2,482)
S1820

>  <Name> (2,482)
Clofibrate

>  <Target> (2,482)
Others

>  <Form> (2,482)
Free Base

>  <CAS> (2,482)
637-07-0

>  <URL> (2,482)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,483)
2483

>  <Formula> (2,483)
C22H26O4

>  <MolWeight> (2,483)
354.43944

>  <Cat> (2,483)
S2072

>  <Name> (2,483)
Seratrodast(AA-2414)

>  <Synonyms> (2,483)
ABT-001

>  <Target> (2,483)
Prostaglandin Receptor

>  <Form> (2,483)
Free Base

>  <CAS> (2,483)
112665-43-7

>  <URL> (2,483)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    6.1103    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1725    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3850    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0223    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4471    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 13  7  2  0  0  0  0
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 17 11  1  0  0  0  0
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  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23  9  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,484)
2484

>  <Formula> (2,484)
C30H35N7O2

>  <MolWeight> (2,484)
525.6446

>  <Cat> (2,484)
S8817

>  <Name> (2,484)
Almonertinib (HS-10296)

>  <Synonyms> (2,484)
Aumolertinib, Ameile

>  <Target> (2,484)
EGFR

>  <Form> (2,484)
Free Base

>  <CAS> (2,484)
1899921-05-1

>  <URL> (2,484)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,485)
2485

>  <Formula> (2,485)
C26H33NO2

>  <MolWeight> (2,485)
391.54572

>  <Cat> (2,485)
S2246

>  <Name> (2,485)
Abiraterone Acetate (CB7630)

>  <Synonyms> (2,485)
CB7630, CB-7630

>  <Target> (2,485)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (2,485)
Acetate

>  <CAS> (2,485)
154229-18-2

>  <URL> (2,485)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04022413422D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
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 17 11  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,486)
2486

>  <Formula> (2,486)
C19H17N3O

>  <MolWeight> (2,486)
303.35778

>  <Cat> (2,486)
S2382

>  <Name> (2,486)
Evodiamine

>  <Synonyms> (2,486)
Isoevodiamine

>  <Target> (2,486)
NF-¦ÊB

>  <Form> (2,486)
Free Base

>  <CAS> (2,486)
518-17-2

>  <URL> (2,486)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04022413422D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
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 21 25  1  0  0  0  0
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 28 29  2  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,487)
2487

>  <Formula> (2,487)
C38H42N2O6

>  <MolWeight> (2,487)
622.74988

>  <Cat> (2,487)
S2403

>  <Name> (2,487)
Tetrandrine (NSC-77037)

>  <Synonyms> (2,487)
Fanchinine, d-Tetrandrine

>  <Target> (2,487)
Calcium Channel

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
518-34-3

>  <URL> (2,487)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,488)
2488

>  <Formula> (2,488)
C21H28O2

>  <MolWeight> (2,488)
312.44582

>  <Cat> (2,488)
S2611

>  <Name> (2,488)
Ethisterone

>  <Synonyms> (2,488)
17¦Á-Ethynyltestosterone

>  <Target> (2,488)
Estrogen/progestogen Receptor

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
434-03-7

>  <URL> (2,488)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,489)
2489

>  <Formula> (2,489)
C13H8Cl2N2O4

>  <MolWeight> (2,489)
327.11962

>  <Cat> (2,489)
S3030

>  <Name> (2,489)
Niclosamide (BAY2353)

>  <Synonyms> (2,489)
Niclocide, NSC 178296

>  <Target> (2,489)
Autophagy,STAT

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
50-65-7

>  <URL> (2,489)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
2490

>  <Formula> (2,490)
C9H11NO5

>  <MolWeight> (2,490)
213.18734

>  <Cat> (2,490)
S3041

>  <Name> (2,490)
Droxidopa

>  <Synonyms> (2,490)
L-DOPS

>  <Target> (2,490)
Adrenergic Receptor

>  <Form> (2,490)
Free Base

>  <CAS> (2,490)
23651-95-8

>  <URL> (2,490)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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 19 20  1  6  0  0  0
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  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,491)
2491

>  <Formula> (2,491)
C14H20ClN3O3S

>  <MolWeight> (2,491)
345.8449

>  <Cat> (2,491)
S4316

>  <Name> (2,491)
Clopamide

>  <Synonyms> (2,491)
N/A

>  <Target> (2,491)
Others

>  <Form> (2,491)
Free Base

>  <CAS> (2,491)
636-54-4

>  <URL> (2,491)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
2492

>  <Formula> (2,492)
C20H18F2N3NaO5

>  <MolWeight> (2,492)
441.3605964

>  <Cat> (2,492)
S4642

>  <Name> (2,492)
Dolutegravir Sodium

>  <Synonyms> (2,492)
GSK-1349572A

>  <Target> (2,492)
Integrase

>  <Form> (2,492)
Sodium

>  <CAS> (2,492)
1051375-19-9

>  <URL> (2,492)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   17.6456    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
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 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,493)
2493

>  <Formula> (2,493)
C24H28ClN5O3

>  <MolWeight> (2,493)
469.96382

>  <Cat> (2,493)
S4672

>  <Name> (2,493)
Dimenhydrinate

>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
Histamine Receptor

>  <Form> (2,493)
Free Base

>  <CAS> (2,493)
523-87-5

>  <URL> (2,493)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,494)
2494

>  <Formula> (2,494)
C4H6O4S2

>  <MolWeight> (2,494)
182.21804

>  <Cat> (2,494)
S4692

>  <Name> (2,494)
Succimer

>  <Synonyms> (2,494)
DMSA, meso-2,3-dimercaptosuccinic acid

>  <Target> (2,494)
Others

>  <Form> (2,494)
Free Base

>  <CAS> (2,494)
304-55-2

>  <URL> (2,494)
http://www.selleck.cn/products/succimer.html

$$$$

csChFnd80/04022413422D

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   10.2642    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  7 12  1  0  0  0  0
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 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,495)
2495

>  <Formula> (2,495)
C16H17N5O7S2

>  <MolWeight> (2,495)
455.46548

>  <Cat> (2,495)
S4720

>  <Name> (2,495)
Cefotaxime

>  <Synonyms> (2,495)
HR-756

>  <Target> (2,495)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (2,495)
Free Base

>  <CAS> (2,495)
63527-52-6

>  <URL> (2,495)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    7.1624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,496)
2496

>  <Formula> (2,496)
C10H8OS3

>  <MolWeight> (2,496)
240.36492

>  <Cat> (2,496)
S4744

>  <Name> (2,496)
Anethole trithione

>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
Others

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
532-11-6

>  <URL> (2,496)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    3.8104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,497)
2497

>  <Formula> (2,497)
C7H9ClN2

>  <MolWeight> (2,497)
156.61276

>  <Cat> (2,497)
S4956

>  <Name> (2,497)
Benzamidine HCl

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Serine/threonin kinase

>  <Form> (2,497)
HCl

>  <CAS> (2,497)
1670-14-0

>  <URL> (2,497)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/04022413422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5150    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    4.1961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    5.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4360    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    5.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0610    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,498)
2498

>  <Formula> (2,498)
C13H11Cl2NaO4

>  <MolWeight> (2,498)
325.11981

>  <Cat> (2,498)
S5847

>  <Name> (2,498)
Ethacrynate Sodium

>  <Synonyms> (2,498)
ethacrynic acid sodium

>  <Target> (2,498)
Proton Pump

>  <Form> (2,498)
Sodium

>  <CAS> (2,498)
6500-81-8

>  <URL> (2,498)
http://www.selleck.cn/products/ethacrynate-sodium.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6754    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8108    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,499)
2499

>  <Formula> (2,499)
C18H23N3O5

>  <MolWeight> (2,499)
361.39232

>  <Cat> (2,499)
S5848

>  <Name> (2,499)
Frovatriptan Succinate

>  <Synonyms> (2,499)
SB 209509 Succinate,VML 251 Succinate

>  <Target> (2,499)
5-HT Receptor

>  <Form> (2,499)
Succinate

>  <CAS> (2,499)
158930-09-7

>  <URL> (2,499)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,500)
2500

>  <Formula> (2,500)
C16H24N2

>  <MolWeight> (2,500)
244.37516

>  <Cat> (2,500)
S5854

>  <Name> (2,500)
Xylometazoline

>  <Synonyms> (2,500)
Ba-11391, Otrivine, Rhinoxilin

>  <Target> (2,500)
Others

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
526-36-3

>  <URL> (2,500)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    4.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    9.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    9.7966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,501)
2501

>  <Formula> (2,501)
C19H22ClN5O

>  <MolWeight> (2,501)
371.86388

>  <Cat> (2,501)
S5857

>  <Name> (2,501)
Trazodone

>  <Synonyms> (2,501)
AF-1161

>  <Target> (2,501)
5-HT Receptor

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
19794-93-5

>  <URL> (2,501)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,502)
2502

>  <Formula> (2,502)
C21H22N2O7

>  <MolWeight> (2,502)
414.40858

>  <Cat> (2,502)
S5859

>  <Name> (2,502)
Sancycline

>  <Synonyms> (2,502)
Bonomycin, Norcycline, GS 2147

>  <Target> (2,502)
Antibiotics

>  <Form> (2,502)
Free Base

>  <CAS> (2,502)
808-26-4

>  <URL> (2,502)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,503)
2503

>  <Formula> (2,503)
C10H20O

>  <MolWeight> (2,503)
156.2652

>  <Cat> (2,503)
S5868

>  <Name> (2,503)
DL-Menthol

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
Others

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
89-78-1

>  <URL> (2,503)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,504)
2504

>  <Formula> (2,504)
C14H12O5

>  <MolWeight> (2,504)
260.24208

>  <Cat> (2,504)
S5887

>  <Name> (2,504)
Khellin

>  <Synonyms> (2,504)
Amicardine, Corafurone, Methafrone

>  <Target> (2,504)
Anti-infection

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
82-02-0

>  <URL> (2,504)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    5.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    5.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5522    5.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728    3.6620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5187    1.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8724    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    5.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,505)
2505

>  <Formula> (2,505)
C14H14N8O4S3

>  <MolWeight> (2,505)
454.50716

>  <Cat> (2,505)
S5936

>  <Name> (2,505)
Cefazolin

>  <Synonyms> (2,505)
Cephazolin

>  <Target> (2,505)
Antibiotics,Bacterial

>  <Form> (2,505)
Free Base

>  <CAS> (2,505)
25953-19-9

>  <URL> (2,505)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.0672    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    3.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    4.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9998    4.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    5.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0009    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    8.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    9.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    7.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8922    5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8922    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,506)
2506

>  <Formula> (2,506)
C24H28N2O5

>  <MolWeight> (2,506)
424.48952

>  <Cat> (2,506)
S5938

>  <Name> (2,506)
Benazepril

>  <Synonyms> (2,506)
N/A

>  <Target> (2,506)
RAAS

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
86541-75-5

>  <URL> (2,506)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,507)
2507

>  <Formula> (2,507)
C16H21Cl2N3O2

>  <MolWeight> (2,507)
358.26284

>  <Cat> (2,507)
S5939

>  <Name> (2,507)
Bendamustine (SDX105)

>  <Synonyms> (2,507)
SDX105

>  <Target> (2,507)
Others

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
16506-27-7

>  <URL> (2,507)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,508)
2508

>  <Formula> (2,508)
C21H25ClN2O3

>  <MolWeight> (2,508)
388.8878

>  <Cat> (2,508)
S5940

>  <Name> (2,508)
Bepotastine

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
COVID-19,Histamine Receptor

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
125602-71-3

>  <URL> (2,508)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,509)
2509

>  <Formula> (2,509)
C14H20Br2N2

>  <MolWeight> (2,509)
376.13

>  <Cat> (2,509)
S5943

>  <Name> (2,509)
Bromhexine

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
Others

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
3572-43-8

>  <URL> (2,509)
http://www.selleck.cn/products/bromhexine.html

$$$$

csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,510)
2510

>  <Formula> (2,510)
C23H27N

>  <MolWeight> (2,510)
317.46718

>  <Cat> (2,510)
S5944

>  <Name> (2,510)
Butenafine

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Fungal

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
101828-21-1

>  <URL> (2,510)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,511)
2511

>  <Formula> (2,511)
C20H22ClN3O

>  <MolWeight> (2,511)
355.86118

>  <Cat> (2,511)
S5948

>  <Name> (2,511)
Amodiaquine

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
DNA/RNA Synthesis,Parasite

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
86-42-0

>  <URL> (2,511)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,512)
2512

>  <Formula> (2,512)
C16H17N3O7S2

>  <MolWeight> (2,512)
427.45208

>  <Cat> (2,512)
S5951

>  <Name> (2,512)
Cefoxitin

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Antibiotics,Bacterial

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
35607-66-0

>  <URL> (2,512)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
2513

>  <Formula> (2,513)
C6H13NO5

>  <MolWeight> (2,513)
179.17112

>  <Cat> (2,513)
S6400

>  <Name> (2,513)
Glucosamine

>  <Synonyms> (2,513)
2-amino-2-deoxy-D-glucose

>  <Target> (2,513)
HIF

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
3416-24-8

>  <URL> (2,513)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/04022413422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,514)
2514

>  <Formula> (2,514)
C2H7NS

>  <MolWeight> (2,514)
77.14868

>  <Cat> (2,514)
S6402

>  <Name> (2,514)
2-Aminoethanethiol

>  <Synonyms> (2,514)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,514)
Others

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
60-23-1

>  <URL> (2,514)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1603    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    2.5858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,515)
2515

>  <Formula> (2,515)
C7H7ClNNaO2S

>  <MolWeight> (2,515)
227.64375

>  <Cat> (2,515)
S6403

>  <Name> (2,515)
Chloramine-T

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
Others

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
127-65-1

>  <URL> (2,515)
http://www.selleck.cn/products/chloramine-t.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
2516

>  <Formula> (2,516)
C7H7NO2

>  <MolWeight> (2,516)
137.13598

>  <Cat> (2,516)
S6404

>  <Name> (2,516)
Salicylamide

>  <Synonyms> (2,516)
o-hydroxybenzamide

>  <Target> (2,516)
Immunology & Inflammation related

>  <Form> (2,516)
Free Base

>  <CAS> (2,516)
65-45-2

>  <URL> (2,516)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,517)
2517

>  <Formula> (2,517)
C15H22O3

>  <MolWeight> (2,517)
250.33338

>  <Cat> (2,517)
S6405

>  <Name> (2,517)
Octisalate

>  <Synonyms> (2,517)
Ethylhexyl Salicylate, Octyl salicylate

>  <Target> (2,517)
Others

>  <Form> (2,517)
Free Base

>  <CAS> (2,517)
118-60-5

>  <URL> (2,517)
http://www.selleck.cn/products/octisalate.html

$$$$

csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,518)
2518

>  <Formula> (2,518)
C12H19Cl2NO

>  <MolWeight> (2,518)
264.19136

>  <Cat> (2,518)
S6407

>  <Name> (2,518)
Tulobuterol hydrochloride

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Androgen Receptor

>  <Form> (2,518)
hydrochloride

>  <CAS> (2,518)
56776-01-3

>  <URL> (2,518)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/04022413422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
2519

>  <Formula> (2,519)
C21H45N3

>  <MolWeight> (2,519)
339.6021

>  <Cat> (2,519)
S6408

>  <Name> (2,519)
Hexetidine

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
Fungal

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
141-94-6

>  <URL> (2,519)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
2520

>  <Formula> (2,520)
C18H27NO3

>  <MolWeight> (2,520)
305.41188

>  <Cat> (2,520)
S6409

>  <Name> (2,520)
Zucapsaicin

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
TRP Channel

>  <Form> (2,520)
Free Base

>  <CAS> (2,520)
25775-90-0

>  <URL> (2,520)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,521)
2521

>  <Formula> (2,521)
C19H20ClN3

>  <MolWeight> (2,521)
325.8352

>  <Cat> (2,521)
S6410

>  <Name> (2,521)
Clemizole

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
Dopamine Receptor,TRP Channel

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
442-52-4

>  <URL> (2,521)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,522)
2522

>  <Formula> (2,522)
C9H14N4O3

>  <MolWeight> (2,522)
226.23246

>  <Cat> (2,522)
S6411

>  <Name> (2,522)
Nimorazole

>  <Synonyms> (2,522)
N/A

>  <Target> (2,522)
Bacterial

>  <Form> (2,522)
Free Base

>  <CAS> (2,522)
6506-37-2

>  <URL> (2,522)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4900    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    0.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9148    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6 15  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14  1  1  0  0  0  0
 15 17  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,523)
2523

>  <Formula> (2,523)
C11H13NO6

>  <MolWeight> (2,523)
255.22402

>  <Cat> (2,523)
S6421

>  <Name> (2,523)
Diroximel Fumarate

>  <Synonyms> (2,523)
ALKS-8700

>  <Target> (2,523)
Others

>  <Form> (2,523)
Fumarete

>  <CAS> (2,523)
1577222-14-0

>  <URL> (2,523)
http://www.selleck.cn/products/diroximel-fumarete.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2739    3.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9958    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    2.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    5.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    4.9055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.3646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
A   15
0.5H2O
M  END
>  <Mol_ID> (2,524)
2524

>  <Formula> (2,524)
C10H18ClNORS

>  <MolWeight> (2,524)
235.77402

>  <Cat> (2,524)
S6432

>  <Name> (2,524)
Cevimeline HCl hemihydrate

>  <Synonyms> (2,524)
AF 102B, SNI 2011, SNK 508

>  <Target> (2,524)
AChR

>  <Form> (2,524)
HCl hemihydrate

>  <CAS> (2,524)
153504-70-2

>  <URL> (2,524)
https://www.selleckchem.com/products/cevimeline.html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.1636    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   11.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1014    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  2  0  0  0  0
 11  4  1  0  0  0  0
 23  5  1  0  0  0  0
  5  8  1  0  0  0  0
 15  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 25 10  1  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
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 14 20  1  0  0  0  0
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 29 14  1  0  0  0  0
 22 16  2  0  0  0  0
 28 16  1  0  0  0  0
 26 19  1  0  0  0  0
 20 24  1  0  0  0  0
 31 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 33 25  1  0  0  0  0
 27 30  1  0  0  0  0
 32 28  1  0  0  0  0
 30 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,525)
2525

>  <Formula> (2,525)
C25H36N6O4S

>  <MolWeight> (2,525)
516.65614

>  <Cat> (2,525)
S6433

>  <Name> (2,525)
Udenafil

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
PDE

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
268203-93-6

>  <URL> (2,525)
http://www.selleck.cn/products/udenafil.html

$$$$

csChFnd80/04022413422D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.6637    2.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
2526

>  <Formula> (2,526)
C20H22N2S

>  <MolWeight> (2,526)
322.46708

>  <Cat> (2,526)
S6435

>  <Name> (2,526)
Mequitazine

>  <Synonyms> (2,526)
LM-209

>  <Target> (2,526)
Histamine Receptor

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
29216-28-2

>  <URL> (2,526)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.7388    7.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    8.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8020    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    9.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   11.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2302    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8675    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,527)
2527

>  <Formula> (2,527)
C21H13F3N2O4

>  <MolWeight> (2,527)
414.3341296

>  <Cat> (2,527)
S6439

>  <Name> (2,527)
Talniflumate

>  <Synonyms> (2,527)
MSI-1995

>  <Target> (2,527)
Chloride Channel,Immunology & Inflammation related

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
66898-62-2

>  <URL> (2,527)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.5023    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.4029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1018    2.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.6139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,528)
2528

>  <Formula> (2,528)
C7H5Cl2NO4S

>  <MolWeight> (2,528)
270.0899

>  <Cat> (2,528)
S6440

>  <Name> (2,528)
Halazone

>  <Synonyms> (2,528)
Pantocide, p-sulfondichloramidobenzoic acid

>  <Target> (2,528)
Others

>  <Form> (2,528)
Free Base

>  <CAS> (2,528)
80-13-7

>  <URL> (2,528)
http://www.selleck.cn/products/halazone.html

$$$$

csChFnd80/04022413422D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 36 41  1  0  0  0  0
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 41 45  1  0  0  0  0
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 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,529)
2529

>  <Formula> (2,529)
C33H44N4O10

>  <MolWeight> (2,529)
656.72326

>  <Cat> (2,529)
S6441

>  <Name> (2,529)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
Others

>  <Form> (2,529)
Tetrabutyrate

>  <CAS> (2,529)
752-56-7

>  <URL> (2,529)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
2530

>  <Formula> (2,530)
C9H11ClO3

>  <MolWeight> (2,530)
202.63484

>  <Cat> (2,530)
S6442

>  <Name> (2,530)
Chlorphenesin

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Anti-infection

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
104-29-0

>  <URL> (2,530)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/04022413422D

 28 33  0  0  0  0  0  0  0  0999 V2000
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16  1  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,531)
2531

>  <Formula> (2,531)
C18H12CrN3O6

>  <MolWeight> (2,531)
418.30048

>  <Cat> (2,531)
S6443

>  <Name> (2,531)
Chromium picolinate

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
IGF-1R

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
14639-25-9

>  <URL> (2,531)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4201    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,532)
2532

>  <Formula> (2,532)
C13H9Cl3N2O

>  <MolWeight> (2,532)
315.58236

>  <Cat> (2,532)
S6444

>  <Name> (2,532)
Triclocarban

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
Bacterial

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
101-20-2

>  <URL> (2,532)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/04022413422D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  6 12  1  0  0  0  0
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 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
2533

>  <Formula> (2,533)
C34H31CuN4Na3O6

>  <MolWeight> (2,533)
724.14845

>  <Cat> (2,533)
S6445

>  <Name> (2,533)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Others

>  <Form> (2,533)
sodium copper salt

>  <CAS> (2,533)
11006-34-1

>  <URL> (2,533)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/04022413422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.7313    4.2100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9716    4.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313    2.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    4.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5774    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,534)
2534

>  <Formula> (2,534)
C18H22N2O2

>  <MolWeight> (2,534)
298.37948

>  <Cat> (2,534)
S6447

>  <Name> (2,534)
Carazolol

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Adrenergic Receptor

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
57775-29-8

>  <URL> (2,534)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/04022413422D

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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  2  0  0  0  0
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 12 14  1  0  0  0  0
  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,535)
2535

>  <Formula> (2,535)
C19H23NO2

>  <MolWeight> (2,535)
297.39142

>  <Cat> (2,535)
S6448

>  <Name> (2,535)
Ibuprofen piconol

>  <Synonyms> (2,535)
U75630

>  <Target> (2,535)
Immunology & Inflammation related

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
64622-45-3

>  <URL> (2,535)
http://www.selleck.cn/products/ibuprofen-piconol.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,536)
2536

>  <Formula> (2,536)
C9H16N2O2

>  <MolWeight> (2,536)
184.23554

>  <Cat> (2,536)
S6450

>  <Name> (2,536)
Apronal

>  <Synonyms> (2,536)
Apronalide, Allylisopropylacetylurea, Allylisopropylacetylcarbamide

>  <Target> (2,536)
Others

>  <Form> (2,536)
Free Base

>  <CAS> (2,536)
528-92-7

>  <URL> (2,536)
http://www.selleck.cn/products/apronal.html

$$$$

csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7265    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,537)
2537

>  <Formula> (2,537)
C23H32N6O6S2

>  <MolWeight> (2,537)
552.66678

>  <Cat> (2,537)
S6452

>  <Name> (2,537)
Delavirdine mesylate

>  <Synonyms> (2,537)
U 90152 mesylate

>  <Target> (2,537)
Reverse Transcriptase

>  <Form> (2,537)
mesylate

>  <CAS> (2,537)
147221-93-0

>  <URL> (2,537)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,538)
2538

>  <Formula> (2,538)
C19H18O9

>  <MolWeight> (2,538)
390.34082

>  <Cat> (2,538)
S6453

>  <Name> (2,538)
Bicyclol

>  <Synonyms> (2,538)
SY-801

>  <Target> (2,538)
HBV

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
118159-48-1

>  <URL> (2,538)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
2539

>  <Formula> (2,539)
C22H32O2

>  <MolWeight> (2,539)
328.48828

>  <Cat> (2,539)
S6454

>  <Name> (2,539)
Docosahexaenoic Acid

>  <Synonyms> (2,539)
DHA, Cervonic acid, Doconexent

>  <Target> (2,539)
Others

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
6217-54-5

>  <URL> (2,539)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/04022413422D

 35 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3080    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,540)
2540

>  <Formula> (2,540)
C24H30ClN3O7

>  <MolWeight> (2,540)
507.9639

>  <Cat> (2,540)
S6455

>  <Name> (2,540)
Clebopride malate

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
Dopamine Receptor

>  <Form> (2,540)
malate

>  <CAS> (2,540)
57645-91-7

>  <URL> (2,540)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/04022413422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.9556    3.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1417    3.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7024    3.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9556    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1263    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4802    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    6.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7620    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    5.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5911    7.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9430    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8083    8.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0355    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    9.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   10.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    7.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,541)
2541

>  <Formula> (2,541)
C30H46O4

>  <MolWeight> (2,541)
470.68384

>  <Cat> (2,541)
S6456

>  <Name> (2,541)
Glycyrrhetinic acid

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Others

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
1449-05-4

>  <URL> (2,541)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    4.9097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5064    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7183    4.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    4.2089    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1432    4.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5680    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,542)
2542

>  <Formula> (2,542)
C19H19FO4

>  <MolWeight> (2,542)
330.3501632

>  <Cat> (2,542)
S6457

>  <Name> (2,542)
Flurbiprofen Axetil

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
COX

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
91503-79-6

>  <URL> (2,542)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.5562    1.3189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9351    1.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    1.3492    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3391    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    2.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    3.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,543)
2543

>  <Formula> (2,543)
C10H13N3O5S

>  <MolWeight> (2,543)
287.29232

>  <Cat> (2,543)
S6459

>  <Name> (2,543)
Nifurtimox

>  <Synonyms> (2,543)
BAY-2502

>  <Target> (2,543)
Anti-infection

>  <Form> (2,543)
Free Base

>  <CAS> (2,543)
23256-30-6

>  <URL> (2,543)
http://www.selleck.cn/products/nifurtimox.html

$$$$

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>  <Formula> (2,544)
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>  <Name> (2,544)
Sugammadex (sodium)

>  <Synonyms> (2,544)
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>  <Target> (2,544)
Others

>  <Form> (2,544)
sodium

>  <CAS> (2,544)
343306-79-6

>  <URL> (2,544)
http://www.selleck.cn/products/sugammadex.html

$$$$

csChFnd80/04022413422D

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    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0980    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,545)
2545

>  <Formula> (2,545)
C21H20Cl2O3

>  <MolWeight> (2,545)
391.2877

>  <Cat> (2,545)
S6461

>  <Name> (2,545)
Permethrin

>  <Synonyms> (2,545)
NRDC-143

>  <Target> (2,545)
Anti-infection

>  <Form> (2,545)
Free Base

>  <CAS> (2,545)
52645-53-1

>  <URL> (2,545)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.5471    3.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471    3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    4.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  2  0  0  0  0
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  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,546)
2546

>  <Formula> (2,546)
C12H15N3O5S

>  <MolWeight> (2,546)
313.3296

>  <Cat> (2,546)
S6462

>  <Name> (2,546)
Amezinium (methylsulfate)

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
MAO

>  <Form> (2,546)
methylsulfate

>  <CAS> (2,546)
30578-37-1

>  <URL> (2,546)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.1812    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,547)
2547

>  <Formula> (2,547)
C14H7Cl2NO3

>  <MolWeight> (2,547)
308.11628

>  <Cat> (2,547)
S6465

>  <Name> (2,547)
Tafamidis

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
5-HT Receptor

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
594839-88-0

>  <URL> (2,547)
http://www.selleck.cn/products/tafamidis.html

$$$$

csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7896    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    5.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    4.8425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    6.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7770    7.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,548)
2548

>  <Formula> (2,548)
C13H13F2N6O4P

>  <MolWeight> (2,548)
386.2506874

>  <Cat> (2,548)
S6467

>  <Name> (2,548)
Fosfluconazole

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
Fungal

>  <Form> (2,548)
Free Base

>  <CAS> (2,548)
194798-83-9

>  <URL> (2,548)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.9221    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    4.9079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6432    6.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1345    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    4.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7062    5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2792    2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4092    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6216    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
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 18 15  1  6  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,549)
2549

>  <Formula> (2,549)
C24H34N2O5

>  <MolWeight> (2,549)
430.53716

>  <Cat> (2,549)
S6468

>  <Name> (2,549)
Trandolapril

>  <Synonyms> (2,549)
RU44570

>  <Target> (2,549)
ACE,RAAS

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
87679-37-6

>  <URL> (2,549)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   10.8832    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,550)
2550

>  <Formula> (2,550)
C16H22N4O

>  <MolWeight> (2,550)
286.37208

>  <Cat> (2,550)
S6469

>  <Name> (2,550)
Thonzylamine

>  <Synonyms> (2,550)
Neohetramine

>  <Target> (2,550)
AChR,Histamine Receptor

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
91-85-0

>  <URL> (2,550)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/04022413422D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2123    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2123    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6291    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2543    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4627    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1603    2.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650    0.1893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    3.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4075    5.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    7.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    9.3334    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
  9 10  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 29  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2551

>  <Formula> (2,551)
C22H17Cl2F6N3O3

>  <MolWeight> (2,551)
556.2850992

>  <Cat> (2,551)
S6470

>  <Name> (2,551)
Fluralaner

>  <Synonyms> (2,551)
A1443, AH252723

>  <Target> (2,551)
Chloride Channel,GABA Receptor

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
864731-61-3

>  <URL> (2,551)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
2552

>  <Formula> (2,552)
C17H21ClN2O2S

>  <MolWeight> (2,552)
352.87884

>  <Cat> (2,552)
S6472

>  <Name> (2,552)
Tinoridine hydrochloride

>  <Synonyms> (2,552)
Y-3642 HCl

>  <Target> (2,552)
Immunology & Inflammation related

>  <Form> (2,552)
hydrochloride

>  <CAS> (2,552)
25913-34-2

>  <URL> (2,552)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0749    2.3537    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5464    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3249    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
2553

>  <Formula> (2,553)
C26H41Br2NO4

>  <MolWeight> (2,553)
591.41604

>  <Cat> (2,553)
S6473

>  <Name> (2,553)
Pinaverium bromide

>  <Synonyms> (2,553)
Icosapentaenoic acid

>  <Target> (2,553)
Calcium Channel

>  <Form> (2,553)
bromide

>  <CAS> (2,553)
53251-94-8

>  <URL> (2,553)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,554)
2554

>  <Formula> (2,554)
C20H30O2

>  <MolWeight> (2,554)
302.451

>  <Cat> (2,554)
S6476

>  <Name> (2,554)
Eicosapentaenoic Acid

>  <Target> (2,554)
Immunology & Inflammation related

>  <Form> (2,554)
Free Base

>  <CAS> (2,554)
10417-94-4

>  <URL> (2,554)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
   15.7516    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5387    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824    3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5390    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0839    1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3254    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9060    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    3.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    5.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,555)
2555

>  <Formula> (2,555)
C20H22Cl2N2O4

>  <MolWeight> (2,555)
425.30568

>  <Cat> (2,555)
S6478

>  <Name> (2,555)
Fipexide hydrochloride

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
cAMP

>  <Form> (2,555)
hydrochloride

>  <CAS> (2,555)
34161-23-4

>  <URL> (2,555)
http://www.selleck.cn/products/fipexide-hydrochloride.html

$$$$

csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8369    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    2.4597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    3.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    1.1282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1370    2.8923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4354    1.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3483    2.8605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,556)
2556

>  <Formula> (2,556)
C16H13N2Na2O6P

>  <MolWeight> (2,556)
406.237521

>  <Cat> (2,556)
S6482

>  <Name> (2,556)
Fosphenytoin (disodium)

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
Others

>  <Form> (2,556)
disodium

>  <CAS> (2,556)
92134-98-0

>  <URL> (2,556)
http://www.selleck.cn/products/fosphenytoin.html

$$$$

csChFnd80/04022413422D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,557)
2557

>  <Formula> (2,557)
C29H39ClN7O2P

>  <MolWeight> (2,557)
584.092421

>  <Cat> (2,557)
S8229

>  <Name> (2,557)
Brigatinib (AP26113)

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (2,557)
Free Base

>  <CAS> (2,557)
1197953-54-0

>  <URL> (2,557)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.8045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2045    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    3.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 11 34  2  0  0  0  0
 11 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,558)
2558

>  <Formula> (2,558)
C27H29N5O3

>  <MolWeight> (2,558)
471.55086

>  <Cat> (2,558)
S8791

>  <Name> (2,558)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
BTK

>  <Form> (2,558)
Free Base

>  <CAS> (2,558)
1691249-45-2

>  <URL> (2,558)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/04022413422D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.6527    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,559)
2559

>  <Formula> (2,559)
C18H12ClF3N4O4

>  <MolWeight> (2,559)
440.7604896

>  <Cat> (2,559)
S1553

>  <Name> (2,559)
Delafloxacin (ABT-492)

>  <Synonyms> (2,559)
RX-3341J, WQ-3034

>  <Target> (2,559)
Anti-infection

>  <Form> (2,559)
free base

>  <CAS> (2,559)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,559)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,560)
2560

>  <Formula> (2,560)
C18H16O3

>  <MolWeight> (2,560)
280.31784

>  <Cat> (2,560)
S2188

>  <Name> (2,560)
Phenprocoumon

>  <Synonyms> (2,560)
Marcoumar, Marcumar and Falithrom,Ro 1-4849

>  <Target> (2,560)
5-alpha Reductase

>  <Form> (2,560)
free base

>  <CAS> (2,560)
435-97-2,53621-47-9 (sodium salt)

>  <URL> (2,560)
http://www.selleck.cn/products/Phenprocoumon(Marcumar).html

$$$$

csChFnd80/04022413422D

 44 43  0  0  0  0  0  0  0  0999 V2000
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    7.2749    5.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6998    8.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    5.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.9357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7645    6.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5520    6.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7645    8.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1270    6.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3396    4.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7022    8.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,561)
2561

>  <Formula> (2,561)
C30H48N2O12

>  <MolWeight> (2,561)
628.70832

>  <Cat> (2,561)
S3153

>  <Name> (2,561)
Levalbuterol tartrate

>  <Synonyms> (2,561)
Levosalbutamol tartrate

>  <Target> (2,561)
Adrenergic Receptor

>  <Form> (2,561)
tartrate

>  <CAS> (2,561)
661464-94-4

>  <URL> (2,561)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/04022413422D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,562)
2562

>  <Formula> (2,562)
C5H7N3

>  <MolWeight> (2,562)
109.12918

>  <Cat> (2,562)
S4622

>  <Name> (2,562)
3,4-Diaminopyridine

>  <Synonyms> (2,562)
Amifampridine, pyridine-3,4-diamine

>  <Target> (2,562)
Others

>  <Form> (2,562)
free base

>  <CAS> (2,562)
54-96-6

>  <URL> (2,562)
http://www.selleck.cn/products/3-4-diaminopyridine.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.9775    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0251    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    4.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8494    9.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    4.5329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,563)
2563

>  <Formula> (2,563)
C17H26ClNO3

>  <MolWeight> (2,563)
327.84624

>  <Cat> (2,563)
S5921

>  <Name> (2,563)
Cyclopentolate Hydrochloride

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
AChR

>  <Form> (2,563)
Hydrochloride

>  <CAS> (2,563)
5870-29-1

>  <URL> (2,563)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9349    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,564)
2564

>  <Formula> (2,564)
C15H18N2O9

>  <MolWeight> (2,564)
370.31142

>  <Cat> (2,564)
S6484

>  <Name> (2,564)
uridine triacetate

>  <Synonyms> (2,564)
Vistonuridine, PN401

>  <Target> (2,564)
Others

>  <Form> (2,564)
triacetate

>  <CAS> (2,564)
4105-38-8

>  <URL> (2,564)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6292    3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8574    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6149    6.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6292    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0487    3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5864    7.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    5.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4194    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9428    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149    3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149    7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8959    7.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2706    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3094    5.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6393    9.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4234    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8938    8.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6292    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    6.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    6.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0528   10.2279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8510    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0487    4.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 32  1  1  0  0  0
  2 11  1  0  0  0  0
  4  2  1  0  0  0  0
  2 33  1  1  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  3 26  1  6  0  0  0
  8  4  1  0  0  0  0
  4 15  1  1  0  0  0
  4 12  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  2  0  0  0  0
  6  7  1  0  0  0  0
 14  6  1  0  0  0  0
  6 38  1  6  0  0  0
  7 39  1  1  0  0  0
  7 16  1  0  0  0  0
 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 34  1  1  0  0  0
 20 10  2  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  6  0  0  0
 19 13  1  0  0  0  0
 24 13  2  0  0  0  0
 23 15  1  0  0  0  0
 27 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  6  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 25 19  2  0  0  0  0
 21 20  1  0  0  0  0
 30 21  2  0  0  0  0
 28 22  1  0  0  0  0
 31 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,565)
2565

>  <Formula> (2,565)
C27H29F3O6S

>  <MolWeight> (2,565)
538.5757696

>  <Cat> (2,565)
S6487

>  <Name> (2,565)
fluticasone furoate

>  <Synonyms> (2,565)
GW685698

>  <Target> (2,565)
Adrenergic Receptor

>  <Form> (2,565)
free base

>  <CAS> (2,565)
397864-44-7

>  <URL> (2,565)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/04022413422D

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.0442    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    5.2235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0314    5.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    4.5181    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    7.0314    3.1053    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2391    3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    3.1053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.8171    8.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6439    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4455    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2436    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8469    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 30 35  1  0  0  0  0
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 32 33  2  0  0  0  0
 34 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,566)
2566

>  <Formula> (2,566)
C23H28GdN3Na2O11

>  <MolWeight> (2,566)
725.71146

>  <Cat> (2,566)
S6488

>  <Name> (2,566)
Gadoxetate sodium

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Others

>  <Form> (2,566)
sodium

>  <CAS> (2,566)
135326-22-6

>  <URL> (2,566)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/04022413422D

 12  9  0  0  0  0  0  0  0  0999 V2000
    5.4261    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,567)
2567

>  <Formula> (2,567)
C6H20Cl2N4

>  <MolWeight> (2,567)
219.1558

>  <Cat> (2,567)
S6585

>  <Name> (2,567)
Triethylenetetramine Dihydrochloride

>  <Synonyms> (2,567)
TETA 2HCl, Trientine Dihydrochloride

>  <Target> (2,567)
Others

>  <Form> (2,567)
Dihydrochloride

>  <CAS> (2,567)
38260-01-4

>  <URL> (2,567)
http://www.selleck.cn/products/triethylenetetramine-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.5211    4.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3135    4.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7346    4.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5109    5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    6.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1001    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    4.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    6.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3235    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6343    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    1.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    3.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  6  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  1  0  0  0
 15 21  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 27  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,568)
2568

>  <Formula> (2,568)
C26H32ClFO5

>  <MolWeight> (2,568)
478.9806832

>  <Cat> (2,568)
S6587

>  <Name> (2,568)
Clobetasone butyrate

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
Others

>  <Form> (2,568)
free base

>  <CAS> (2,568)
25122-57-0

>  <URL> (2,568)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    6.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1503    7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958    8.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6764   10.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3861    9.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5090    8.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
  6 24  1  6  0  0  0
 12 25  1  6  0  0  0
 18 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 14 34  1  0  0  0  0
 19 35  1  6  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
M  END
>  <Mol_ID> (2,569)
2569

>  <Formula> (2,569)
C26H34O8

>  <MolWeight> (2,569)
474.54336

>  <Cat> (2,569)
S6588

>  <Name> (2,569)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Others

>  <Form> (2,569)
free base

>  <CAS> (2,569)
2921-57-5

>  <URL> (2,569)
https://www.selleckchem.com/products/methylprednisolone-hemisuccinate-s6588.html

$$$$

csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5972    4.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2608    4.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4209    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    5.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0497    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  1  0  0  0
 14 20  1  1  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,570)
2570

>  <Formula> (2,570)
C25H36O6

>  <MolWeight> (2,570)
432.54974

>  <Cat> (2,570)
S6590

>  <Name> (2,570)
Hydrocortisone butyrate

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Others

>  <Form> (2,570)
free base

>  <CAS> (2,570)
13609-67-1

>  <URL> (2,570)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/04022413422D

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.1734    1.9877    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.4099    2.7317    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.5856    2.2357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.9977    2.4837    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    4.1974    3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2870    3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8276    6.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7244    6.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5444    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5114    2.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511    1.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754    1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    3.2654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2302    1.5972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6011    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5896    3.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7150    4.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059    1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5701    3.7614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7652    3.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5117    4.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    7.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9582    5.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2321    2.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2903    5.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4836    2.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9565    3.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8023    3.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1117    4.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7612    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8220    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2114    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2158    5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6138    5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3150    4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  9 40  1  0  0  0  0
  9 42  1  0  0  0  0
 10 41  1  0  0  0  0
 10 43  1  0  0  0  0
 36 11  1  1  0  0  0
 37 12  1  1  0  0  0
 38 13  1  1  0  0  0
 39 14  1  1  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  2  0  0  0  0
 18 47  2  0  0  0  0
 25 52  2  0  0  0  0
 26 53  2  0  0  0  0
 42 32  1  6  0  0  0
 32 46  1  0  0  0  0
 32 48  1  0  0  0  0
 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
2571

>  <Formula> (2,571)
C18H22N4Na4O23P4

>  <MolWeight> (2,571)
878.234404

>  <Cat> (2,571)
S6592

>  <Name> (2,571)
Diquafosol Tetrasodium

>  <Synonyms> (2,571)
INS-365

>  <Target> (2,571)
P2 Receptor

>  <Form> (2,571)
Tetrasodium

>  <CAS> (2,571)
211427-08-6

>  <URL> (2,571)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/04022413422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
2572

>  <Formula> (2,572)
C15H14O3

>  <MolWeight> (2,572)
242.26986

>  <Cat> (2,572)
S6601

>  <Name> (2,572)
(¡À)-Equol

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Estrogen/progestogen Receptor

>  <Form> (2,572)
free base

>  <CAS> (2,572)
94105-90-5

>  <URL> (2,572)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8625    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.0749    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,573)
2573

>  <Formula> (2,573)
C14H16ClN3O4S2

>  <MolWeight> (2,573)
389.87754

>  <Cat> (2,573)
S6611

>  <Name> (2,573)
Cyclothiazide

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
GABA Receptor

>  <Form> (2,573)
free base

>  <CAS> (2,573)
2259-96-3

>  <URL> (2,573)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    7.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0694    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9468    6.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,574)
2574

>  <Formula> (2,574)
C17H26N4O3S2

>  <MolWeight> (2,574)
398.54334

>  <Cat> (2,574)
S6614

>  <Name> (2,574)
Fursultiamine

>  <Synonyms> (2,574)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,574)
Vitamin

>  <Form> (2,574)
free base

>  <CAS> (2,574)
804-30-8

>  <URL> (2,574)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/04022413422D

 53 56  0  0  0  0  0  0  0  0999 V2000
   12.3113    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109   10.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765   10.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7437   10.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7889   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1847    6.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   10.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1847   10.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435    5.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    5.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3992    8.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    8.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,575)
2575

>  <Formula> (2,575)
C36H48N4O10S

>  <MolWeight> (2,575)
728.85212

>  <Cat> (2,575)
S8871

>  <Name> (2,575)
Omadacycline tosylate

>  <Synonyms> (2,575)
PTK 0796 tosylate,Amadacycline tosylate

>  <Target> (2,575)
Antibiotics,Bacterial

>  <Form> (2,575)
tosylate

>  <CAS> (2,575)
1075240-43-5

>  <URL> (2,575)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

csChFnd80/04022413422D

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    1.2188    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,576)
2576

>  <Formula> (2,576)
C29H28F4N4O4

>  <MolWeight> (2,576)
572.5506328

>  <Cat> (2,576)
S8873

>  <Name> (2,576)
Letermovir (AIC246)

>  <Synonyms> (2,576)
MK-8228

>  <Target> (2,576)
CMV

>  <Form> (2,576)
free base

>  <CAS> (2,576)
917389-32-3

>  <URL> (2,576)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/04022413422D

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 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (2,577)
2577

>  <Formula> (2,577)
C42H69NO15

>  <MolWeight> (2,577)
827.99496

>  <Cat> (2,577)
S4421

>  <Name> (2,577)
Josamycin

>  <Synonyms> (2,577)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,577)
Antibiotics

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
16846-24-5

>  <URL> (2,577)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,578)
2578

>  <Formula> (2,578)
C21H24F3N3S

>  <MolWeight> (2,578)
407.4955696

>  <Cat> (2,578)
S5856

>  <Name> (2,578)
Trifluoperazine

>  <Synonyms> (2,578)
NSC-17474, RP-7623, SKF-5019

>  <Target> (2,578)
Dopamine Receptor

>  <Form> (2,578)
Free Base

>  <CAS> (2,578)
117-89-5

>  <URL> (2,578)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,579)
2579

>  <Formula> (2,579)
C10H16O

>  <MolWeight> (2,579)
152.23344

>  <Cat> (2,579)
S5934

>  <Name> (2,579)
(-)-Fenchone

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Others

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
7787-20-4

>  <URL> (2,579)
http://www.selleck.cn/products/fenchone.html

$$$$

csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,580)
2580

>  <Formula> (2,580)
C25H34CaN3O9PS

>  <MolWeight> (2,580)
623.668921

>  <Cat> (2,580)
S6581

>  <Name> (2,580)
Fosamprenavir calcium salt

>  <Synonyms> (2,580)
GW433908G

>  <Target> (2,580)
HIV Protease

>  <Form> (2,580)
Calcium salt

>  <CAS> (2,580)
226700-81-8

>  <URL> (2,580)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,581)
2581

>  <Formula> (2,581)
C21H21N3O3

>  <MolWeight> (2,581)
363.40974

>  <Cat> (2,581)
S6582

>  <Name> (2,581)
Ozenoxacin

>  <Synonyms> (2,581)
T-3912

>  <Target> (2,581)
Antibiotics

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
245765-41-7

>  <URL> (2,581)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    4.3339    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,582)
2582

>  <Formula> (2,582)
C9H11Cl3N4

>  <MolWeight> (2,582)
281.56944

>  <Cat> (2,582)
S6583

>  <Name> (2,582)
Apraclonidine HCl

>  <Synonyms> (2,582)
Iopidine HCl,ALO 2145

>  <Target> (2,582)
Adrenergic Receptor

>  <Form> (2,582)
Hydrochloride

>  <CAS> (2,582)
73218-79-8

>  <URL> (2,582)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5740    4.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2607    4.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3918    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744    6.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    4.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819    6.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3517    4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968    6.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0587    6.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6426    3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  3  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  1  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  1  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 34  1  1  0  0  0
M  END
>  <Mol_ID> (2,583)
2583

>  <Formula> (2,583)
C27H38O3

>  <MolWeight> (2,583)
410.58882

>  <Cat> (2,583)
S6589

>  <Name> (2,583)
Norethisterone Enanthate

>  <Synonyms> (2,583)
Norethindrone Enanthate

>  <Target> (2,583)
Others

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
3836-23-5

>  <URL> (2,583)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

csChFnd80/04022413422D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    6.0719    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    5.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6657    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8680    5.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9081    1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    6.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4303    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 13  1  0  0  0  0
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 10 19  1  6  0  0  0
 10 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
2584

>  <Formula> (2,584)
C26H33NaO8

>  <MolWeight> (2,584)
496.52519

>  <Cat> (2,584)
S6593

>  <Name> (2,584)
Methylprednisolone sodium succinate

>  <Synonyms> (2,584)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,584)
Immunology & Inflammation related

>  <Form> (2,584)
Sodium succinate

>  <CAS> (2,584)
2375-03-3

>  <URL> (2,584)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/04022413422D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   16.7523    5.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,585)
2585

>  <Formula> (2,585)
C29H34Cl2N6O3S2

>  <MolWeight> (2,585)
649.65466

>  <Cat> (2,585)
S6624

>  <Name> (2,585)
Avatrombopag

>  <Synonyms> (2,585)
AKR-501,E5501,YM477

>  <Target> (2,585)
TpoR

>  <Form> (2,585)
Free Base

>  <CAS> (2,585)
570406-98-3

>  <URL> (2,585)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,586)
2586

>  <Formula> (2,586)
C23H15F2NO2

>  <MolWeight> (2,586)
375.3675064

>  <Cat> (2,586)
S6626

>  <Name> (2,586)
Brequinar (DUP785)

>  <Synonyms> (2,586)
NSC 368390

>  <Target> (2,586)
Dehydrogenase

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
96187-53-0

>  <URL> (2,586)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 18  5  2  0  0  0  0
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 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
 10 20  1  6  0  0  0
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 17 12  2  0  0  0  0
 22 12  1  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,587)
2587

>  <Formula> (2,587)
C25H28ClN3O4

>  <MolWeight> (2,587)
469.96052

>  <Cat> (2,587)
S6631

>  <Name> (2,587)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Topoisomerase

>  <Form> (2,587)
Hydrochloride

>  <CAS> (2,587)
213819-48-8

>  <URL> (2,587)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 15  5  2  0  0  0  0
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 19  6  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
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 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,588)
2588

>  <Formula> (2,588)
C10H14N5O4P

>  <MolWeight> (2,588)
299.223021

>  <Cat> (2,588)
S6729

>  <Name> (2,588)
Besifovir

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
HBV

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
441785-25-7

>  <URL> (2,588)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,589)
2589

>  <Formula> (2,589)
C18H18F3NO4

>  <MolWeight> (2,589)
369.3350296

>  <Cat> (2,589)
S6742

>  <Name> (2,589)
Etofenamate

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
Immunology & Inflammation related

>  <Form> (2,589)
Free Base

>  <CAS> (2,589)
30544-47-9

>  <URL> (2,589)
http://www.selleck.cn/products/etofenamate.html

$$$$

csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   20.2899    3.6690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
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 13 14  1  0  0  0  0
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  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 27  2  0  0  0  0
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 31 34  1  0  0  0  0
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 18 21  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,590)
2590

>  <Formula> (2,590)
C30H32ClFN2O

>  <MolWeight> (2,590)
491.0392832

>  <Cat> (2,590)
S6756

>  <Name> (2,590)
Siramesine HCl

>  <Synonyms> (2,590)
Lu 28-179 HCl

>  <Target> (2,590)
Sigma Receptor

>  <Form> (2,590)
Hydrochloride

>  <CAS> (2,590)
224177-60-0

>  <URL> (2,590)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/04022413422D

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  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
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 10 14  1  1  0  0  0
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  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
M  END
>  <Mol_ID> (2,591)
2591

>  <Formula> (2,591)
C12H19NO2

>  <MolWeight> (2,591)
209.28476

>  <Cat> (2,591)
S6632

>  <Name> (2,591)
Mirogabalin (DS-5565)

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
Others

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
1138245-13-2

>  <URL> (2,591)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,592)
2592

>  <Formula> (2,592)
C78H108N18O21S2

>  <MolWeight> (2,592)
1697.93012

>  <Cat> (2,592)
P1039

>  <Name> (2,592)
Somatostatin Acetate

>  <Synonyms> (2,592)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (2,592)
5-alpha Reductase

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
38916-34-6

>  <URL> (2,592)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/04022413422D

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A   30
n
M  END
>  <Mol_ID> (2,593)
2593

>  <Formula> (2,593)
C14H20NNaO11R

>  <MolWeight> (2,593)
401.29847

>  <Cat> (2,593)
S5650

>  <Name> (2,593)
Sodium Hyaluronate

>  <Target> (2,593)
Others

>  <Form> (2,593)
free base

>  <CAS> (2,593)
9067-32-7

>  <URL> (2,593)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,594)
2594

>  <Formula> (2,594)
C14H16BNO

>  <MolWeight> (2,594)
225.09394

>  <Cat> (2,594)
S6657

>  <Name> (2,594)
2-Aminoethyl Diphenylborinate (2-APB)

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
Calcium Channel,TRP Channel

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
524-95-8

>  <URL> (2,594)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,595)
2595

>  <Formula> (2,595)
C28H28F2N6O3

>  <MolWeight> (2,595)
534.5571264

>  <Cat> (2,595)
S6659

>  <Name> (2,595)
Rimegepant (BMS-927711)

>  <Synonyms> (2,595)
BHV-3000

>  <Target> (2,595)
CGRP Receptor

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
1289023-67-1

>  <URL> (2,595)
http://www.selleck.cn/products/bms-927711.html

$$$$

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 11 10  1  1  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 17 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,596)
2596

>  <Formula> (2,596)
C23H28N2O5S2

>  <MolWeight> (2,596)
476.60882

>  <Cat> (2,596)
S2100

>  <Name> (2,596)
Temocapril

>  <Synonyms> (2,596)
CS-622,temocaprilum

>  <Target> (2,596)
ACE,RAAS

>  <Form> (2,596)
Free Base

>  <CAS> (2,596)
111902-57-9

>  <URL> (2,596)
http://www.selleck.cn/products/temocapril.html

$$$$

csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4480    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    4.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    4.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1459    0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9811    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,597)
2597

>  <Formula> (2,597)
C18H16N2O3

>  <MolWeight> (2,597)
308.33124

>  <Cat> (2,597)
S2307

>  <Name> (2,597)
Roquinimex

>  <Synonyms> (2,597)
FCF 89, Linomide, LS 2616

>  <Target> (2,597)
Immunology & Inflammation related

>  <Form> (2,597)
Free Base

>  <CAS> (2,597)
84088-42-6

>  <URL> (2,597)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/04022413422D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6162    4.1712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,598)
2598

>  <Formula> (2,598)
C7H6N4O2

>  <MolWeight> (2,598)
178.14814

>  <Cat> (2,598)
S2426

>  <Name> (2,598)
Tirapazamine

>  <Synonyms> (2,598)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (2,598)
Others

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
27314-97-2

>  <URL> (2,598)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/04022413422D

 19 18  0  0  0  0  0  0  0  0999 V2000
   15.7612    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1860    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3986    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
2599

>  <Formula> (2,599)
C17H34O2

>  <MolWeight> (2,599)
270.45066

>  <Cat> (2,599)
S2428

>  <Name> (2,599)
Isopropyl myristate

>  <Synonyms> (2,599)
IPM

>  <Target> (2,599)
Others

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
110-27-0

>  <URL> (2,599)
http://www.selleck.cn/products/isopropyl-myristate.html

$$$$

csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,600)
2600

>  <Formula> (2,600)
C23H30Cl2NNa2O6P

>  <MolWeight> (2,600)
564.346701

>  <Cat> (2,600)
S2441

>  <Name> (2,600)
Estramustine phosphate sodium

>  <Synonyms> (2,600)
EMP, Emcyt, Estracyt

>  <Target> (2,600)
Microtubule Associated

>  <Form> (2,600)
phosphate sodium

>  <CAS> (2,600)
52205-73-9

>  <URL> (2,600)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
2601

>  <Formula> (2,601)
C15H22ClN3O2S

>  <MolWeight> (2,601)
343.87208

>  <Cat> (2,601)
S2474

>  <Name> (2,601)
Fabomotizole?hydrochloride

>  <Synonyms> (2,601)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (2,601)
Others

>  <Form> (2,601)
hydrochloride

>  <CAS> (2,601)
173352-39-1

>  <URL> (2,601)
https://www.selleckchem.com/products/fabomotizole-hydrochloride.html

$$$$

csChFnd80/04022413422D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,602)
2602

>  <Formula> (2,602)
C20H15N3O6

>  <MolWeight> (2,602)
393.3496

>  <Cat> (2,602)
S2288

>  <Name> (2,602)
Rubitecan

>  <Synonyms> (2,602)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (2,602)
Topoisomerase

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
91421-42-0

>  <URL> (2,602)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/04022413422D

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,603)
2603

>  <Formula> (2,603)
C12H8N2

>  <MolWeight> (2,603)
180.20532

>  <Cat> (2,603)
S6830

>  <Name> (2,603)
o-Phenanthroline

>  <Synonyms> (2,603)
1,10-Phenanthroline, phen

>  <Target> (2,603)
MMP

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
66-71-7

>  <URL> (2,603)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9206    2.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207    2.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    3.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.3692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    3.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415    3.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,604)
2604

>  <Formula> (2,604)
C8H18N2O4S

>  <MolWeight> (2,604)
238.30452

>  <Cat> (2,604)
S6831

>  <Name> (2,604)
HEPES

>  <Synonyms> (2,604)
4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid

>  <Target> (2,604)
Others

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
7365-45-9

>  <URL> (2,604)
http://www.selleckchem.com/products/hepes.html

$$$$

csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.8233    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539    5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693    3.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3080    4.6617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0620    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,605)
2605

>  <Formula> (2,605)
C18H18F3N3O3

>  <MolWeight> (2,605)
381.3490296

>  <Cat> (2,605)
S0436

>  <Name> (2,605)
Pleconaril

>  <Synonyms> (2,605)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,605)
Enterovirus

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
153168-05-9

>  <URL> (2,605)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/04022413422D

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9419    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.0951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    8.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    6.7253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0651    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0651    7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    7.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    8.3621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8144    9.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    9.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    5.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4900    6.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4900    7.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7336    6.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   11.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223    8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    6.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    4.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028    4.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    3.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  1  0  0  0
 25 34  1  0  0  0  0
 28 35  2  0  0  0  0
 32 36  1  1  0  0  0
 26 37  1  1  0  0  0
 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  0  0  0  0
 20 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
2606

>  <Formula> (2,606)
C32H43ClN2O9

>  <MolWeight> (2,606)
635.14482

>  <Cat> (2,606)
S2447

>  <Name> (2,606)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (2,606)
Antibiotic C 15003P3

>  <Target> (2,606)
ADC Cytotoxin,Microtubule Associated

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
66584-72-3

>  <URL> (2,606)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6474    3.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.0824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
2607

>  <Formula> (2,607)
C4H10O2S2

>  <MolWeight> (2,607)
154.251

>  <Cat> (2,607)
S6829

>  <Name> (2,607)
Dithiothreitol (DTT)

>  <Synonyms> (2,607)
Cleland's reagent

>  <Target> (2,607)
Others

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
3483-12-3

>  <URL> (2,607)
http://www.selleckchem.com/products/dtt.html

$$$$

csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,608)
2608

>  <Formula> (2,608)
C10H13FN2O4

>  <MolWeight> (2,608)
244.2196232

>  <Cat> (2,608)
S6848

>  <Name> (2,608)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,608)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,608)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (2,608)
Free Base

>  <CAS> (2,608)
25526-93-6

>  <URL> (2,608)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/04022413422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.5101    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5101    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9349    4.1976    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7225    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  4 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 16 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,609)
2609

>  <Formula> (2,609)
C12H20N4O6S

>  <MolWeight> (2,609)
348.3754

>  <Cat> (2,609)
S0074

>  <Name> (2,609)
Relebactam

>  <Synonyms> (2,609)
MK-7655

>  <Target> (2,609)
¦Â-lactamase

>  <Form> (2,609)
free base

>  <CAS> (2,609)
1174018-99-5

>  <URL> (2,609)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2438    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5961    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5861    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237    4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714    4.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8815    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 16  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 25  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,610)
2610

>  <Formula> (2,610)
C24H27F2N5O4

>  <MolWeight> (2,610)
487.4990864

>  <Cat> (2,610)
S0088

>  <Name> (2,610)
Pemigatinib (INCB054828)

>  <Synonyms> (2,610)
Pemazyre

>  <Target> (2,610)
FGFR

>  <Form> (2,610)
free base

>  <CAS> (2,610)
1513857-77-6

>  <URL> (2,610)
http://www.selleckchem.com/products/pemigatinib-incb054828.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 30  1  1  0  0  0
 18 31  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,611)
2611

>  <Formula> (2,611)
C23H33NaO5

>  <MolWeight> (2,611)
412.49489

>  <Cat> (2,611)
S0325

>  <Name> (2,611)
Treprostinil sodium

>  <Synonyms> (2,611)
UT-15, Remodulin, Orenitram, Tyvaso, Trevyent

>  <Target> (2,611)
Prostaglandin Receptor

>  <Form> (2,611)
sodium

>  <CAS> (2,611)
289480-64-4

>  <URL> (2,611)
http://www.selleckchem.com/products/treprostinil-sodium.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,612)
2612

>  <Formula> (2,612)
C28H31FN4O

>  <MolWeight> (2,612)
458.5703432

>  <Cat> (2,612)
S0398

>  <Name> (2,612)
Astemizole

>  <Synonyms> (2,612)
R 43512

>  <Target> (2,612)
Histamine Receptor,Potassium Channel

>  <Form> (2,612)
free base

>  <CAS> (2,612)
68844-77-9

>  <URL> (2,612)
http://www.selleckchem.com/products/astemizole.html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,613)
2613

>  <Formula> (2,613)
C26H30FNO7S

>  <MolWeight> (2,613)
519.5823032

>  <Cat> (2,613)
S0994

>  <Name> (2,613)
Ipragliflozin L-Proline

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
SGLT

>  <Form> (2,613)
free base

>  <CAS> (2,613)
951382-34-6

>  <URL> (2,613)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/04022413422D

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 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 49  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  1  0  0  0
 40 57  1  1  0  0  0
 46 58  1  6  0  0  0
 44 59  1  1  0  0  0
 45 60  1  6  0  0  0
 60 61  1  0  0  0  0
 29 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
2614

>  <Formula> (2,614)
C43H57N5O11S

>  <MolWeight> (2,614)
852.00458

>  <Cat> (2,614)
S2440

>  <Name> (2,614)
Vindesine sulfate

>  <Synonyms> (2,614)
Eldesine, Eldisine, Desacetyl Vinblastine amide, Desacetylvinblastine amide, DAVA, DVA, VDS

>  <Target> (2,614)
Microtubule Associated

>  <Form> (2,614)
sulfate

>  <CAS> (2,614)
59917-39-4

>  <URL> (2,614)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (2,615)
2615

>  <Formula> (2,615)
C3H7NO2

>  <MolWeight> (2,615)
89.09318

>  <Cat> (2,615)
S3203

>  <Name> (2,615)
D-Alanine

>  <Synonyms> (2,615)
Ala, (R)-Alanine, Ba 2776, D-¦Á-Alanine, NSC 158286

>  <Target> (2,615)
NMDAR

>  <Form> (2,615)
free base

>  <CAS> (2,615)
338-69-2

>  <URL> (2,615)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/04022413422D

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.0000   17.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   17.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   18.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   20.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   20.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   22.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   14.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   15.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   13.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   16.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   14.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   13.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   14.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   15.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   16.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   15.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   17.9791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240   17.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   19.3791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1288   17.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.5131    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 29 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 36 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 36  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
 45 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
M  END
>  <Mol_ID> (2,616)
2616

>  <Formula> (2,616)
C47H48N3NaO7S2

>  <MolWeight> (2,616)
854.01969

>  <Cat> (2,616)
S3217

>  <Name> (2,616)
Brilliant Blue G

>  <Synonyms> (2,616)
BBG

>  <Target> (2,616)
Dyes,P2 Receptor

>  <Form> (2,616)
free base

>  <CAS> (2,616)
6104-58-1

>  <URL> (2,616)
http://www.selleckchem.com/products/brilliant-blue-g.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,617)
2617

>  <Formula> (2,617)
C7H7NO2

>  <MolWeight> (2,617)
137.13598

>  <Cat> (2,617)
S3220

>  <Name> (2,617)
Trigonelline

>  <Synonyms> (2,617)
Trigenolline

>  <Target> (2,617)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (2,617)
free base

>  <CAS> (2,617)
535-83-1

>  <URL> (2,617)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/04022413422D

 38 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,618)
2618

>  <Formula> (2,618)
C30H16O8

>  <MolWeight> (2,618)
504.44324

>  <Cat> (2,618)
S3273

>  <Name> (2,618)
Hypericin

>  <Synonyms> (2,618)
Hyp, HY

>  <Target> (2,618)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (2,618)
free base

>  <CAS> (2,618)
548-04-9

>  <URL> (2,618)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,619)
2619

>  <Formula> (2,619)
C25H24O12

>  <MolWeight> (2,619)
516.45086

>  <Cat> (2,619)
S3301

>  <Name> (2,619)
Cynarin

>  <Synonyms> (2,619)
Cynarine

>  <Target> (2,619)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (2,619)
free base

>  <CAS> (2,619)
30964-13-7

>  <URL> (2,619)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
2620

>  <Formula> (2,620)
C30H30O8

>  <MolWeight> (2,620)
518.5544

>  <Cat> (2,620)
S6852

>  <Name> (2,620)
Gossypol

>  <Synonyms> (2,620)
BL 193

>  <Target> (2,620)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (2,620)
free base

>  <CAS> (2,620)
303-45-7

>  <URL> (2,620)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.5252    2.7876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    8.5881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3086    7.2154    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6934    4.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    6.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    7.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,621)
2621

>  <Formula> (2,621)
C18H19ClN4O

>  <MolWeight> (2,621)
342.82266

>  <Cat> (2,621)
S6887

>  <Name> (2,621)
Clozapine N-oxide

>  <Synonyms> (2,621)
CNO

>  <Target> (2,621)
AChR,Dopamine Receptor

>  <Form> (2,621)
free base

>  <CAS> (2,621)
34233-69-7

>  <URL> (2,621)
http://www.selleckchem.com/products/clozapine-n-oxide.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,622)
2622

>  <Formula> (2,622)
C5H6O4

>  <MolWeight> (2,622)
130.09874

>  <Cat> (2,622)
S6889

>  <Name> (2,622)
Monomethyl Fumarate

>  <Synonyms> (2,622)
MMF, Monomethylfumarate, Fumaric acid monomethyl ester, Methyl hydrogen fumarate

>  <Target> (2,622)
Apoptosis related,Autophagy,GPR

>  <Form> (2,622)
free base

>  <CAS> (2,622)
2756-87-8

>  <URL> (2,622)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5915    4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818    6.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 17 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
  2 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,623)
2623

>  <Formula> (2,623)
C24H34O5

>  <MolWeight> (2,623)
402.52376

>  <Cat> (2,623)
S6896

>  <Name> (2,623)
Clascoterone

>  <Synonyms> (2,623)
Winlevi, Cortexolone 17 alpha-propionate, Cortexolone 17¦Á-propionate, CB-03-01

>  <Target> (2,623)
Androgen Receptor

>  <Form> (2,623)
free base

>  <CAS> (2,623)
19608-29-8

>  <URL> (2,623)
http://www.selleckchem.com/products/clascoterone.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,624)
2624

>  <Formula> (2,624)
C10H20O2

>  <MolWeight> (2,624)
172.2646

>  <Cat> (2,624)
S6906

>  <Name> (2,624)
Capric acid

>  <Synonyms> (2,624)
DA, Decanoic acid, Decylic acid

>  <Target> (2,624)
GluR,PPAR

>  <Form> (2,624)
free base

>  <CAS> (2,624)
334-48-5

>  <URL> (2,624)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/04022413422D

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   13.8465    6.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    5.6604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    8.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   15.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   11.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   16.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6589   12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   19.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,625)
2625

>  <Formula> (2,625)
C57H65F5N10O8

>  <MolWeight> (2,625)
1113.180216

>  <Cat> (2,625)
S9641

>  <Name> (2,625)
Pibrentasvir (ABT-530)

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
HCV Protease

>  <Form> (2,625)
free base

>  <CAS> (2,625)
1353900-92-1

>  <URL> (2,625)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/04022413422D

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    2.1189    5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    7.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
2626

>  <Formula> (2,626)
C33H38N4O6

>  <MolWeight> (2,626)
586.67802

>  <Cat> (2,626)
S1198

>  <Name> (2,626)
Irinotecan (CPT-11)

>  <Synonyms> (2,626)
(+)-Irinotecan,CPT-11

>  <Target> (2,626)
Topoisomerase

>  <Form> (2,626)
Free Base

>  <CAS> (2,626)
97682-44-5

>  <URL> (2,626)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/04022413422D

 35 42  0  0  0  0  0  0  0  0999 V2000
    4.3424    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3424    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7673    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3747    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5700   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
2627

>  <Formula> (2,627)
C28H26N4O3

>  <MolWeight> (2,627)
466.53104

>  <Cat> (2,627)
S1421

>  <Name> (2,627)
Staurosporine (AM-2282)

>  <Synonyms> (2,627)
Antibiotic AM-2282, STS

>  <Target> (2,627)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
62996-74-1

>  <URL> (2,627)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
2628

>  <Formula> (2,628)
C5H5N5

>  <MolWeight> (2,628)
135.1267

>  <Cat> (2,628)
S1981

>  <Name> (2,628)
Adenine

>  <Synonyms> (2,628)
6-Aminopurine

>  <Target> (2,628)
DNA/RNA Synthesis

>  <Form> (2,628)
Free Base

>  <CAS> (2,628)
73-24-5

>  <URL> (2,628)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/04022413422D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,629)
2629

>  <Formula> (2,629)
C20H32N6O12S2

>  <MolWeight> (2,629)
612.63108

>  <Cat> (2,629)
S3743

>  <Name> (2,629)
Oxiglutatione

>  <Synonyms> (2,629)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,629)
Others

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
27025-41-8

>  <URL> (2,629)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/04022413422D

 44 49  0  0  0  0  0  0  0  0999 V2000
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    4.0960    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    7.7745    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    5.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    9.3165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2861    6.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    8.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   10.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    6.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5947   10.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0627   11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   11.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   10.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   12.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2091    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   12.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   12.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   12.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
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 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,630)
2630

>  <Formula> (2,630)
C34H32ClFeN4O4

>  <MolWeight> (2,630)
651.94028

>  <Cat> (2,630)
S5645

>  <Name> (2,630)
Hemin

>  <Synonyms> (2,630)
protohemin

>  <Target> (2,630)
Heme Oxygenase

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
16009-13-5

>  <URL> (2,630)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/04022413422D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,631)
2631

>  <Formula> (2,631)
C8H7N

>  <MolWeight> (2,631)
117.14788

>  <Cat> (2,631)
S6358

>  <Name> (2,631)
Indole

>  <Synonyms> (2,631)
2,3-Benzopyrrole

>  <Target> (2,631)
Others

>  <Form> (2,631)
Free Base

>  <CAS> (2,631)
120-72-9

>  <URL> (2,631)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,632)
2632

>  <Formula> (2,632)
C14H14ClNS

>  <MolWeight> (2,632)
263.78566

>  <Cat> (2,632)
S0721

>  <Name> (2,632)
Ticlopidine

>  <Synonyms> (2,632)
Yuclid, Ticlopidinum, Ticlopidina,PCR 5332

>  <Target> (2,632)
Adenosine Receptor,P450 (e.g. CYP17)

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
55142-85-3

>  <URL> (2,632)
https://www.selleckchem.com/products/ticlopidine.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2157    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,633)
2633

>  <Formula> (2,633)
C7H6O3

>  <MolWeight> (2,633)
138.12074

>  <Cat> (2,633)
S6367

>  <Name> (2,633)
3-Hydroxybenzoic acid

>  <Synonyms> (2,633)
m-Hydroxybenzoic acid, 3-Carboxyphenol, m-Salicylic acid

>  <Target> (2,633)
Others

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
99-06-9

>  <URL> (2,633)
https://www.selleckchem.com/products/3-hydroxybenzoic-acid.html

$$$$

csChFnd80/04022413422D

 70 77  0  0  0  0  0  0  0  0999 V2000
   12.2908   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   15.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2889   19.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5031   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7139   18.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264   17.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149   19.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4410   15.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4410   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0159   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0162   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2286   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   13.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570   10.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571   12.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,634)
2634

>  <Formula> (2,634)
C48H76O19

>  <MolWeight> (2,634)
957.10564

>  <Cat> (2,634)
S9103

>  <Name> (2,634)
Ginsenoside Ro

>  <Synonyms> (2,634)
Chikusetsusaponin V

>  <Target> (2,634)
Others

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
34367-04-9

>  <URL> (2,634)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  6  0  0  0
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M  END
>  <Mol_ID> (2,635)
2635

>  <Formula> (2,635)
C11H16N4O4

>  <MolWeight> (2,635)
268.26914

>  <Cat> (2,635)
S9521

>  <Name> (2,635)
Pentostatin

>  <Synonyms> (2,635)
CI-825,Deoxycoformycin

>  <Target> (2,635)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
53910-25-1

>  <URL> (2,635)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/04022413422D

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   10.9069    1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,636)
2636

>  <Formula> (2,636)
C56H73N11O12S2

>  <MolWeight> (2,636)
1156.37532

>  <Cat> (2,636)
P1088

>  <Name> (2,636)
Lanreotide acetate

>  <Synonyms> (2,636)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (2,636)
GHSR

>  <Form> (2,636)
Acetate

>  <CAS> (2,636)
2378114-72-6

>  <URL> (2,636)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,637)
2637

>  <Formula> (2,637)
C14H15N3O

>  <MolWeight> (2,637)
241.2884

>  <Cat> (2,637)
S0165

>  <Name> (2,637)
Ampalex (CX-516)

>  <Synonyms> (2,637)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (2,637)
GluR

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
154235-83-3

>  <URL> (2,637)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
2638

>  <Formula> (2,638)
C13H14N2O3

>  <MolWeight> (2,638)
246.26186

>  <Cat> (2,638)
S0323

>  <Name> (2,638)
Antineoplaston A10

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
Ras

>  <Form> (2,638)
Free Base

>  <CAS> (2,638)
91531-30-5

>  <URL> (2,638)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0861    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4403    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8327    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
2639

>  <Formula> (2,639)
C20H31NO3

>  <MolWeight> (2,639)
333.46504

>  <Cat> (2,639)
S0869

>  <Name> (2,639)
Carbetapentane

>  <Synonyms> (2,639)
Pentoxyverine, CB

>  <Target> (2,639)
Sigma Receptor

>  <Form> (2,639)
Free Base

>  <CAS> (2,639)
77-23-6

>  <URL> (2,639)
https://www.selleckchem.com/products/carbetapentane.html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.8588    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1336    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    8.4002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1336    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    7.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6464    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5001    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    6.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3460    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
2640

>  <Formula> (2,640)
C27H29N3O6

>  <MolWeight> (2,640)
491.53566

>  <Cat> (2,640)
S0870

>  <Name> (2,640)
Barnidipine

>  <Synonyms> (2,640)
Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca

>  <Target> (2,640)
Calcium Channel

>  <Form> (2,640)
Free Base

>  <CAS> (2,640)
104713-75-9

>  <URL> (2,640)
https://www.selleckchem.com/products/barnidipine.html

$$$$

csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 34  2  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
2641

>  <Formula> (2,641)
C20H21CaN7O7

>  <MolWeight> (2,641)
511.50144

>  <Cat> (2,641)
S2588

>  <Name> (2,641)
Calcium Levofolinate

>  <Synonyms> (2,641)
Calcium Folinate, Levoleucovorin calcium, CL307782,L-Leucovorin calcium

>  <Target> (2,641)
DHFR

>  <Form> (2,641)
Calcium

>  <CAS> (2,641)
80433-71-2

>  <URL> (2,641)
https://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,642)
2642

>  <Formula> (2,642)
C4H6O6

>  <MolWeight> (2,642)
150.08684

>  <Cat> (2,642)
S2997

>  <Name> (2,642)
DL-Tartaric acid

>  <Synonyms> (2,642)
2,3-Dihydroxysuccinic acid

>  <Target> (2,642)
Others

>  <Form> (2,642)
Free Base

>  <CAS> (2,642)
133-37-9, 526-83-0

>  <URL> (2,642)
https://www.selleckchem.com/products/dl-tartaric-acid.html

$$$$

csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
2643

>  <Formula> (2,643)
C10H18O

>  <MolWeight> (2,643)
154.24932

>  <Cat> (2,643)
S3009

>  <Name> (2,643)
Menthone

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
DNA/RNA Synthesis

>  <Form> (2,643)
Free Base

>  <CAS> (2,643)
10458-14-7

>  <URL> (2,643)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/04022413422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,644)
2644

>  <Formula> (2,644)
C3H4O4

>  <MolWeight> (2,644)
104.06146

>  <Cat> (2,644)
S3029

>  <Name> (2,644)
Malonic acid

>  <Synonyms> (2,644)
MOA

>  <Target> (2,644)
Others

>  <Form> (2,644)
Free Base

>  <CAS> (2,644)
141-82-2

>  <URL> (2,644)
https://www.selleckchem.com/products/malonic-acid.html

$$$$

csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
   14.1487   10.0827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3380    7.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   10.0175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4198    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5504    3.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    2.9212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1256    3.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8516    2.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    5.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    5.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256    5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    6.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5307    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6800    7.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4849    8.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  6  0  0  0
 25  3  1  6  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  1  0  0  0
  8 31  1  1  0  0  0
  7 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,645)
2645

>  <Formula> (2,645)
C24H39NaO4

>  <MolWeight> (2,645)
414.55383

>  <Cat> (2,645)
S3069

>  <Name> (2,645)
Deoxycholic acid sodium salt

>  <Synonyms> (2,645)
Sodium Deoxycholate, Sodium Desoxycholate, Cholanoic Acid, ATX-101, Kythera, Belkyra, DCA

>  <Target> (2,645)
GPCR19

>  <Form> (2,645)
Sodium salt

>  <CAS> (2,645)
302-95-4

>  <URL> (2,645)
https://www.selleckchem.com/products/deoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
2646

>  <Formula> (2,646)
C4H4O4

>  <MolWeight> (2,646)
116.07216

>  <Cat> (2,646)
S3086

>  <Name> (2,646)
Maleic acid

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
Decarboxylase

>  <Form> (2,646)
Free Base

>  <CAS> (2,646)
110-16-7

>  <URL> (2,646)
https://www.selleckchem.com/products/maleic-acid.html

$$$$

csChFnd80/04022413422D

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,647)
2647

>  <Formula> (2,647)
C3H4N2

>  <MolWeight> (2,647)
68.07726

>  <Cat> (2,647)
S3093

>  <Name> (2,647)
Pyrazole

>  <Synonyms> (2,647)
1H-pyrazole

>  <Target> (2,647)
Others

>  <Form> (2,647)
Free Base

>  <CAS> (2,647)
288-13-1

>  <URL> (2,647)
https://www.selleckchem.com/products/pyrazole.html

$$$$

csChFnd80/04022413422D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,648)
2648

>  <Formula> (2,648)
C6H12ClN3O3

>  <MolWeight> (2,648)
209.63078

>  <Cat> (2,648)
S3096

>  <Name> (2,648)
L-Histidine monohydrochloride monohydrate

>  <Synonyms> (2,648)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (2,648)
Others

>  <Form> (2,648)
Monohydrate

>  <CAS> (2,648)
5934-29-2

>  <URL> (2,648)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
2649

>  <Formula> (2,649)
C5H10O4

>  <MolWeight> (2,649)
134.1305

>  <Cat> (2,649)
S3101

>  <Name> (2,649)
2-Deoxy-D-ribose

>  <Synonyms> (2,649)
Thyminose, Deoxyribose

>  <Target> (2,649)
Others

>  <Form> (2,649)
Free Base

>  <CAS> (2,649)
533-67-5

>  <URL> (2,649)
https://www.selleckchem.com/products/2-deoxy-d-ribose.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.1806    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,650)
2650

>  <Formula> (2,650)
C8H10ClNO3

>  <MolWeight> (2,650)
203.6229

>  <Cat> (2,650)
S3111

>  <Name> (2,650)
Pyridoxal hydrochloride

>  <Synonyms> (2,650)
HQ

>  <Target> (2,650)
Others

>  <Form> (2,650)
Free Base

>  <CAS> (2,650)
65-22-5

>  <URL> (2,650)
https://www.selleckchem.com/products/pyridoxal-hydrochloride.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,651)
2651

>  <Formula> (2,651)
C4H6O6

>  <MolWeight> (2,651)
150.08684

>  <Cat> (2,651)
S3134

>  <Name> (2,651)
D-(-)-Tartaric acid

>  <Synonyms> (2,651)
D-Tartaric acid

>  <Target> (2,651)
Others

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
147-71-7

>  <URL> (2,651)
https://www.selleckchem.com/products/d-tartaric-acid.html

$$$$

csChFnd80/04022413422D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.9283    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,652)
2652

>  <Formula> (2,652)
C4H3NO2

>  <MolWeight> (2,652)
97.07212

>  <Cat> (2,652)
S3141

>  <Name> (2,652)
Maleimide

>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
ADC Linker,Dyes

>  <Form> (2,652)
Free Base

>  <CAS> (2,652)
541-59-3

>  <URL> (2,652)
https://www.selleckchem.com/products/maleimide.html

$$$$

csChFnd80/04022413422D

  9  7  0  0  0  0  0  0  0  0999 V2000
    8.6380    0.0389    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,653)
2653

>  <Formula> (2,653)
C6H7KO2

>  <MolWeight> (2,653)
150.21688

>  <Cat> (2,653)
S3142

>  <Name> (2,653)
Potassium sorbate

>  <Synonyms> (2,653)
Sorbic acid potassium

>  <Target> (2,653)
Bacterial

>  <Form> (2,653)
Potassium

>  <CAS> (2,653)
24634-61-5

>  <URL> (2,653)
https://www.selleckchem.com/products/potassium-sorbate.html

$$$$

csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,654)
2654

>  <Formula> (2,654)
C3H4O3

>  <MolWeight> (2,654)
88.06206

>  <Cat> (2,654)
S3143

>  <Name> (2,654)
Pyruvic acid

>  <Synonyms> (2,654)
Acetylformic acid

>  <Target> (2,654)
ATPase,Casein Kinase,LDH

>  <Form> (2,654)
Free Base

>  <CAS> (2,654)
127-17-3

>  <URL> (2,654)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,655)
2655

>  <Formula> (2,655)
C5H8O4

>  <MolWeight> (2,655)
132.11462

>  <Cat> (2,655)
S3152

>  <Name> (2,655)
Glutaric acid

>  <Synonyms> (2,655)
GA

>  <Target> (2,655)
Others

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
110-94-1

>  <URL> (2,655)
https://www.selleckchem.com/products/glutaric-acid.html

$$$$

csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,656)
2656

>  <Formula> (2,656)
C15H20O3

>  <MolWeight> (2,656)
248.3175

>  <Cat> (2,656)
S3218

>  <Name> (2,656)
Amiloxate

>  <Synonyms> (2,656)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Isoamyl 4-methoxycinnamate, Isoamyl p-methoxycinnamate, Isopentyl p-methoxycinnamate

>  <Target> (2,656)
Anti-infection

>  <Form> (2,656)
Free Base

>  <CAS> (2,656)
71617-10-2

>  <URL> (2,656)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/04022413422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,657)
2657

>  <Formula> (2,657)
C9H10N2

>  <MolWeight> (2,657)
146.1891

>  <Cat> (2,657)
S3311

>  <Name> (2,657)
Myosmine

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
AChR

>  <Form> (2,657)
Free Base

>  <CAS> (2,657)
532-12-7

>  <URL> (2,657)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,658)
2658

>  <Formula> (2,658)
C6H12O2

>  <MolWeight> (2,658)
116.15828

>  <Cat> (2,658)
S3314

>  <Name> (2,658)
2-Methylpentanoic acid

>  <Synonyms> (2,658)
2-Methylvaleric acid, Methylpropylacetic acid

>  <Target> (2,658)
Others

>  <Form> (2,658)
Free Base

>  <CAS> (2,658)
97-61-0

>  <URL> (2,658)
https://www.selleckchem.com/products/2-methylpentanoic-acid.html

$$$$

csChFnd80/04022413422D

 13 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,659)
2659

>  <Formula> (2,659)
C6H14ClNO5

>  <MolWeight> (2,659)
215.63206

>  <Cat> (2,659)
S3332

>  <Name> (2,659)
D-Mannosamine hydrochloride

>  <Synonyms> (2,659)
(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

>  <Target> (2,659)
Others

>  <Form> (2,659)
Hydrochloride

>  <CAS> (2,659)
5505-63-5

>  <URL> (2,659)
https://www.selleckchem.com/products/d-mannosamine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,660)
2660

>  <Formula> (2,660)
C16H30O2

>  <MolWeight> (2,660)
254.4082

>  <Cat> (2,660)
S3341

>  <Name> (2,660)
Palmitoleic acid

>  <Synonyms> (2,660)
POA, Palmitoleate

>  <Target> (2,660)
AMPK

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
373-49-9

>  <URL> (2,660)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/04022413422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,661)
2661

>  <Formula> (2,661)
C24H38O4

>  <MolWeight> (2,661)
390.55612

>  <Cat> (2,661)
S3360

>  <Name> (2,661)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (2,661)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast FDO-S, Etalon

>  <Target> (2,661)
DNA/RNA Synthesis

>  <Form> (2,661)
Phthalate

>  <CAS> (2,661)
117-81-7

>  <URL> (2,661)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,662)
2662

>  <Formula> (2,662)
C8H15NO6

>  <MolWeight> (2,662)
221.2078

>  <Cat> (2,662)
S3371

>  <Name> (2,662)
N-Acetyl-D-mannosamine

>  <Synonyms> (2,662)
ManNAc, N-acetyl-beta-mannosamine

>  <Target> (2,662)
Others

>  <Form> (2,662)
Free Base

>  <CAS> (2,662)
7772-94-3

>  <URL> (2,662)
https://www.selleckchem.com/products/n-acetyl-d-mannosamine.html

$$$$

csChFnd80/04022413422D

 48 51  0  0  0  0  0  0  0  0999 V2000
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   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339    5.9379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033    6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665    3.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0956    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3108    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803    4.5775    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    7.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3923    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  1  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
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  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,663)
2663

>  <Formula> (2,663)
C24H25N8O10PS4

>  <MolWeight> (2,663)
744.736661

>  <Cat> (2,663)
S4417

>  <Name> (2,663)
Ceftaroline Fosamil

>  <Synonyms> (2,663)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,663)
Anti-infection

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
400827-46-5

>  <URL> (2,663)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/04022413422D

 62 63  0  0  0  0  0  0  0  0999 V2000
    7.2001    7.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120   16.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3866   16.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7057   17.2735    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   28.0433   17.4042    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3858    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3251    8.8298    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5369   12.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1742   15.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
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 53 59  1  0  0  0  0
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 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (2,664)
2664

>  <Formula> (2,664)
C34H24N6Na4O14S4

>  <MolWeight> (2,664)
960.80524

>  <Cat> (2,664)
S6890

>  <Name> (2,664)
Trypan Blue

>  <Synonyms> (2,664)
Visionblue, Diphenyl Blue, Direct Blue 14

>  <Target> (2,664)
Dyes

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
72-57-1

>  <URL> (2,664)
https://www.selleckchem.com/products/trypan-blue.html

$$$$

csChFnd80/04022413422D

 48 46  0  0  0  0  0  0  0  0999 V2000
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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
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 40 46  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  2  0  0  0  0
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 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,665)
2665

>  <Formula> (2,665)
C42H80ClNO4

>  <MolWeight> (2,665)
698.5419

>  <Cat> (2,665)
S6908

>  <Name> (2,665)
DOTAP chloride

>  <Synonyms> (2,665)
1,2-Dioleoyl-3-trimethylammonium-propane chloride

>  <Target> (2,665)
Others

>  <Form> (2,665)
Chloride

>  <CAS> (2,665)
132172-61-3

>  <URL> (2,665)
https://www.selleckchem.com/products/dotap-chloride.html

$$$$

csChFnd80/04022413422D

 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,666)
2666

>  <Formula> (2,666)
C54H69N11O10S2

>  <MolWeight> (2,666)
1096.32336

>  <Cat> (2,666)
S6948

>  <Name> (2,666)
Lanreotide

>  <Synonyms> (2,666)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (2,666)
GHSR

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
108736-35-2

>  <URL> (2,666)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
  244.4750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,667)
2667

>  <Formula> (2,667)
R

>  <Cat> (2,667)
S6955

>  <Name> (2,667)
Insulin (human)

>  <Synonyms> (2,667)
Insulin regular

>  <Target> (2,667)
IGF-1R

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
11061-68-0

>  <URL> (2,667)
https://www.selleckchem.com/products/insulin.html

$$$$

csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,668)
2668

>  <Formula> (2,668)
C6H14O8S2

>  <MolWeight> (2,668)
278.30056

>  <Cat> (2,668)
S6958

>  <Name> (2,668)
Treosulfan

>  <Synonyms> (2,668)
NSC 39069, Treosulphan

>  <Target> (2,668)
DNA alkylator

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
299-75-2

>  <URL> (2,668)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.0573    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,669)
2669

>  <Formula> (2,669)
C23H39NO4

>  <MolWeight> (2,669)
393.56006

>  <Cat> (2,669)
S6959

>  <Name> (2,669)
Perhexiline maleate

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
CPT

>  <Form> (2,669)
Maleate

>  <CAS> (2,669)
6724-53-4

>  <URL> (2,669)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,670)
2670

>  <Formula> (2,670)
C17H16N4O4

>  <MolWeight> (2,670)
340.33334

>  <Cat> (2,670)
S9656

>  <Name> (2,670)
Enarodustat (JTZ-951)

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
HIF

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
1262132-81-9

>  <URL> (2,670)
https://www.selleckchem.com/products/enarodustat.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.7010    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,671)
2671

>  <Formula> (2,671)
C25H29NO4S

>  <MolWeight> (2,671)
439.56706

>  <Cat> (2,671)
S9674

>  <Name> (2,671)
Saroglitazar

>  <Synonyms> (2,671)
Lipaglyn, ZYH1

>  <Target> (2,671)
PPAR

>  <Form> (2,671)
Free Base

>  <CAS> (2,671)
495399-09-2

>  <URL> (2,671)
https://www.selleckchem.com/products/saroglitazar.html

$$$$

csChFnd80/04022413422D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 31  1  0  0  0  0
 20 25  1  0  0  0  0
 15 20  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,672)
2672

>  <Formula> (2,672)
C22H16F4N6O2

>  <MolWeight> (2,672)
472.3950528

>  <Cat> (2,672)
S9712

>  <Name> (2,672)
Fluzoparib (SHR-3162)

>  <Synonyms> (2,672)
HS10160

>  <Target> (2,672)
PARP

>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
1358715-18-0

>  <URL> (2,672)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,673)
2673

>  <Formula> (2,673)
C18H26ClN3

>  <MolWeight> (2,673)
319.87214

>  <Cat> (2,673)
S6999

>  <Name> (2,673)
Chloroquine (NSC-187208)

>  <Synonyms> (2,673)
Aralen, CHQ, CQ

>  <Target> (2,673)
Autophagy,COVID-19,HIV Protease,TLR

>  <Form> (2,673)
Free Base

>  <CAS> (2,673)
54-05-7

>  <URL> (2,673)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
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   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008    9.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    6.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2790    9.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
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  6 34  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 24 13  1  1  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,674)
2674

>  <Formula> (2,674)
C20H23N7O7

>  <MolWeight> (2,674)
473.43932

>  <Cat> (2,674)
S5790

>  <Name> (2,674)
Folinic acid

>  <Synonyms> (2,674)
Leucovorin

>  <Target> (2,674)
Thymidylate Synthase

>  <Form> (2,674)
Free Base

>  <CAS> (2,674)
58-05-9

>  <URL> (2,674)
http://www.selleckchem.com/products/folinic-acid.html

$$$$

csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    6.0938    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  5  3  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,675)
2675

>  <Formula> (2,675)
C16H22ClNO2

>  <MolWeight> (2,675)
295.80438

>  <Cat> (2,675)
S5981

>  <Name> (2,675)
S(-)-Propranolol hydrochloride

>  <Synonyms> (2,675)
Hemangeol, Inderal

>  <Target> (2,675)
Adrenergic Receptor

>  <Form> (2,675)
Hydrochloride

>  <CAS> (2,675)
4199-10-4

>  <URL> (2,675)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/04022413422D

202204  0  0  0  0  0  0  0  0999 V2000
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    9.7244   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7244   26.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9368   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1493   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   28.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   25.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,676)
2676

>  <Formula> (2,676)
C131H229N39O31

>  <MolWeight> (2,676)
2846.46266

>  <Cat> (2,676)
S9794

>  <Name> (2,676)
Melittin

>  <Synonyms> (2,676)
MLT, Forapin, Forapine

>  <Target> (2,676)
Phospholipase (e.g. PLA)

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
20449-79-0, 37231-28-0

>  <URL> (2,676)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 18  4  1  6  0  0  0
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 17 11  1  1  0  0  0
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 13 15  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 25  2  0  0  0  0
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 22 28  1  0  0  0  0
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 27 31  1  0  0  0  0
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 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
2677

>  <Formula> (2,677)
C22H25ClN2O9

>  <MolWeight> (2,677)
496.8949

>  <Cat> (2,677)
S5199

>  <Name> (2,677)
Oxytetracycline hydrochloride

>  <Synonyms> (2,677)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (2,677)
Antibiotics,Bacterial

>  <Form> (2,677)
Hydrochloride

>  <CAS> (2,677)
2058-46-0

>  <URL> (2,677)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/04022413422D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    9.1250    1.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0415    2.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
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 12  2  1  1  0  0  0
  2 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
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  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,678)
2678

>  <Formula> (2,678)
C9H16N5O5P

>  <MolWeight> (2,678)
305.227601

>  <Cat> (2,678)
S4879

>  <Name> (2,678)
Tenofovir hydrate

>  <Synonyms> (2,678)
GS-1278 hydrate

>  <Target> (2,678)
Antiviral,Reverse Transcriptase

>  <Form> (2,678)
Hydrate

>  <CAS> (2,678)
206184-49-8

>  <URL> (2,678)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228    5.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1008    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.8329    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1108    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  2  1  1  0  0  0
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  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
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  8 33  2  0  0  0  0
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  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,679)
2679

>  <Formula> (2,679)
C25H34O8

>  <MolWeight> (2,679)
462.53266

>  <Cat> (2,679)
S5972

>  <Name> (2,679)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,679)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,679)
Interleukins

>  <Form> (2,679)
Hemisuccinate

>  <CAS> (2,679)
2203-97-6

>  <URL> (2,679)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,680)
2680

>  <Formula> (2,680)
C16H14O3

>  <MolWeight> (2,680)
254.28056

>  <Cat> (2,680)
S5192

>  <Name> (2,680)
S-(+)-Ketoprofen

>  <Synonyms> (2,680)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,680)
COX

>  <Form> (2,680)
Free Base

>  <CAS> (2,680)
22161-81-5

>  <URL> (2,680)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/04022413422D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   12.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    3.5484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3812    2.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1297    4.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1297    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8611    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8611    3.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    2.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0574    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3259    3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,681)
2681

>  <Formula> (2,681)
C14H36Cl2N2O12

>  <MolWeight> (2,681)
495.34784

>  <Cat> (2,681)
S5417

>  <Name> (2,681)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (2,681)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (2,681)
Antibiotics,Bacterial

>  <Form> (2,681)
Dihydrochloride pentahydrate

>  <CAS> (2,681)
22189-32-8

>  <URL> (2,681)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2444    4.7348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   10.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094    8.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   12.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    8.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094   13.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    7.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,682)
2682

>  <Formula> (2,682)
C23H33ClN6O4S

>  <MolWeight> (2,682)
525.06392

>  <Cat> (2,682)
S5957

>  <Name> (2,682)
Vardenafil hydrochloride

>  <Synonyms> (2,682)
BAY38-9456, Levitra, Staxyn

>  <Target> (2,682)
PDE

>  <Form> (2,682)
Hydrochloride

>  <CAS> (2,682)
224785-91-5

>  <URL> (2,682)
http://www.selleckchem.com/products/vardenafil-hydrochloride.html

$$$$

csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.8853    4.0279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932    3.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    1.6087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    2.8172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,683)
2683

>  <Formula> (2,683)
C22H22F3N

>  <MolWeight> (2,683)
357.4119896

>  <Cat> (2,683)
S5191

>  <Name> (2,683)
Cinacalcet

>  <Synonyms> (2,683)
AMG073, Sensipar, Cin

>  <Target> (2,683)
Calcium Channel

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
226256-56-0

>  <URL> (2,683)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/04022413422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.5652    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3314    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    3.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    3.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0216    4.6217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,684)
2684

>  <Formula> (2,684)
C13H14ClN3

>  <MolWeight> (2,684)
247.72336

>  <Cat> (2,684)
S5022

>  <Name> (2,684)
Varenicline Hydrochloride

>  <Synonyms> (2,684)
CP 526555 hydrochloride

>  <Target> (2,684)
AChR

>  <Form> (2,684)
Hydrochloride

>  <CAS> (2,684)
230615-23-3

>  <URL> (2,684)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769    4.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2704    6.5409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1273    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 20  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 21 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,685)
2685

>  <Formula> (2,685)
C22H28FNa2O8P

>  <MolWeight> (2,685)
516.4046242

>  <Cat> (2,685)
S5956

>  <Name> (2,685)
Dexamethasone phosphate disodium

>  <Synonyms> (2,685)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (2,685)
Glucocorticoid Receptor

>  <Form> (2,685)
Disodium

>  <CAS> (2,685)
2392-39-4

>  <URL> (2,685)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,686)
2686

>  <Formula> (2,686)
C11H22O4

>  <MolWeight> (2,686)
218.28998

>  <Cat> (2,686)
S3499

>  <Name> (2,686)
Monocaprylin

>  <Synonyms> (2,686)
2,3-dihydroxypropyl octanoate, Monoctanoin, 1-Octanoyl-rac-glycerol

>  <Target> (2,686)
Bacterial

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
26402-26-6

>  <URL> (2,686)
http://www.selleckchem.com/products/monocaprylin.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0001    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
2687

>  <Formula> (2,687)
C18H28N2O

>  <MolWeight> (2,687)
288.42772

>  <Cat> (2,687)
S5181

>  <Name> (2,687)
Levobupivacaine

>  <Synonyms> (2,687)
Chirocaine, (S)-(-)-Bupivacaine, L-(-)-Bupivacaine

>  <Target> (2,687)
Sodium Channel

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
27262-47-1

>  <URL> (2,687)
http://www.selleckchem.com/products/levobupivacaine.html

$$$$

csChFnd80/04022413422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2126    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
2688

>  <Formula> (2,688)
C13H10N2O3S

>  <MolWeight> (2,688)
274.2951

>  <Cat> (2,688)
S4419

>  <Name> (2,688)
Ensulizole

>  <Synonyms> (2,688)
PBSA

>  <Target> (2,688)
ROS

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
27503-81-7

>  <URL> (2,688)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    5.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,689)
2689

>  <Formula> (2,689)
C19H18FN3O

>  <MolWeight> (2,689)
323.3641232

>  <Cat> (2,689)
S4948

>  <Name> (2,689)
Rucaparib

>  <Synonyms> (2,689)
Rubraca, AG014699, PF01367338

>  <Target> (2,689)
PARP

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
283173-50-2

>  <URL> (2,689)
http://www.selleckchem.com/products/rucaparib.html

$$$$

csChFnd80/04022413422D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,690)
2690

>  <Formula> (2,690)
C28H37F2N7O6S2

>  <MolWeight> (2,690)
669.7634864

>  <Cat> (2,690)
S4439

>  <Name> (2,690)
Almitrine mesylate

>  <Synonyms> (2,690)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (2,690)
Potassium Channel

>  <Form> (2,690)
Mesylate

>  <CAS> (2,690)
29608-49-9

>  <URL> (2,690)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/04022413422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.3031    3.1644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    4.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,691)
2691

>  <Formula> (2,691)
C9H16N3O5P

>  <MolWeight> (2,691)
277.214201

>  <Cat> (2,691)
S4483

>  <Name> (2,691)
Iproniazid phosphate

>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
MAO

>  <Form> (2,691)
Phosphate

>  <CAS> (2,691)
305-33-9

>  <URL> (2,691)
http://www.selleckchem.com/products/iproniazid-phosphate.html

$$$$

csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,692)
2692

>  <Formula> (2,692)
C15H23N3O3S

>  <MolWeight> (2,692)
325.42642

>  <Cat> (2,692)
S6584

>  <Name> (2,692)
Amdinocillin

>  <Synonyms> (2,692)
Mecillinam, Coactin, FL 1060

>  <Target> (2,692)
Antibiotics,Bacterial

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
32887-01-7

>  <URL> (2,692)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
2693

>  <Formula> (2,693)
C6H7N3O

>  <MolWeight> (2,693)
137.13928

>  <Cat> (2,693)
S9783

>  <Name> (2,693)
6-Aminonicotinamide

>  <Synonyms> (2,693)
6AN

>  <Target> (2,693)
Dehydrogenase

>  <Form> (2,693)
Free Base

>  <CAS> (2,693)
329-89-5

>  <URL> (2,693)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/04022413422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7496    1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    8.9891    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    8.9144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3200    4.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,694)
2694

>  <Formula> (2,694)
C19H13NaO5S

>  <MolWeight> (2,694)
376.35829

>  <Cat> (2,694)
S4418

>  <Name> (2,694)
Phenol Red sodium salt

>  <Synonyms> (2,694)
Phenolsulfonephthalein sodium salt

>  <Target> (2,694)
Dyes,Estrogen/progestogen Receptor

>  <Form> (2,694)
Sodium salt

>  <CAS> (2,694)
34487-61-1

>  <URL> (2,694)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,695)
2695

>  <Formula> (2,695)
C20H29N5O3

>  <MolWeight> (2,695)
387.47596

>  <Cat> (2,695)
S5965

>  <Name> (2,695)
Urapidil

>  <Synonyms> (2,695)
N/A

>  <Target> (2,695)
5-HT Receptor,Adrenergic Receptor

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
34661-75-1

>  <URL> (2,695)
http://www.selleckchem.com/products/urapidil.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,696)
2696

>  <Formula> (2,696)
C5H11NO2S

>  <MolWeight> (2,696)
149.21134

>  <Cat> (2,696)
S4494

>  <Name> (2,696)
Methionine

>  <Synonyms> (2,696)
MRX-1024, D-Methionine

>  <Target> (2,696)
GABA Receptor

>  <Form> (2,696)
Free Base

>  <CAS> (2,696)
348-67-4

>  <URL> (2,696)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/04022413422D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4151    9.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   13.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.0365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   12.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   10.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   10.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    6.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5669   10.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    9.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   10.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   12.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0554    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   13.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2678    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8628   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4803    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2876   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 10 32  2  0  0  0  0
 11 36  1  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,697)
2697

>  <Formula> (2,697)
C25H29ClF3N5O9

>  <MolWeight> (2,697)
635.9740696

>  <Cat> (2,697)
S4488

>  <Name> (2,697)
Delafloxacin Meglumine

>  <Synonyms> (2,697)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,697)
Antibiotics

>  <Form> (2,697)
Free Base

>  <CAS> (2,697)
352458-37-8

>  <URL> (2,697)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/04022413422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,698)
2698

>  <Formula> (2,698)
C22H30O3

>  <MolWeight> (2,698)
342.4718

>  <Cat> (2,698)
S5738

>  <Name> (2,698)
Megestrol

>  <Synonyms> (2,698)
Megace

>  <Target> (2,698)
Estrogen/progestogen Receptor

>  <Form> (2,698)
Free Base

>  <CAS> (2,698)
3562-63-8

>  <URL> (2,698)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/04022413422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6361    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,699)
2699

>  <Formula> (2,699)
C13H10O3

>  <MolWeight> (2,699)
214.2167

>  <Cat> (2,699)
S3597

>  <Name> (2,699)
3-Phenoxybenzoic acid

>  <Synonyms> (2,699)
3-PBA, m-phenoxybenzoic acid

>  <Target> (2,699)
Others

>  <Form> (2,699)
Free Base

>  <CAS> (2,699)
3739-38-6

>  <URL> (2,699)
http://www.selleckchem.com/products/3-phenoxybenzoic-acid.html

$$$$

csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.5839    7.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1589    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839    8.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0092    3.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219    5.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7340    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    8.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    5.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5843    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4348    3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4939    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  6  0  0  0
  1 19  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
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  9 40  2  0  0  0  0
 10 41  2  0  0  0  0
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 17 21  1  1  0  0  0
 20 24  1  6  0  0  0
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 22 25  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,700)
2700

>  <Formula> (2,700)
C25H33N6O9P

>  <MolWeight> (2,700)
592.538081

>  <Cat> (2,700)
S4428

>  <Name> (2,700)
Tenofovir alafenamide fumarate

>  <Synonyms> (2,700)
TAF fumarate, GS-7340 fumarate

>  <Target> (2,700)
Reverse Transcriptase

>  <Form> (2,700)
Fumarate

>  <CAS> (2,700)
379270-38-9

>  <URL> (2,700)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/04022413422D

 33 30  0  0  0  0  0  0  0  0999 V2000
    7.1141    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9016    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6892    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2662    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,701)
2701

>  <Formula> (2,701)
C20H32N2O11

>  <MolWeight> (2,701)
476.47488

>  <Cat> (2,701)
S5954

>  <Name> (2,701)
L-(-)-¦Á-Methyldopa hydrate

>  <Synonyms> (2,701)
Methyldopa hydrate, MK-351 hydrate

>  <Target> (2,701)
Adrenergic Receptor

>  <Form> (2,701)
Hydrate

>  <CAS> (2,701)
41372-08-1

>  <URL> (2,701)
http://www.selleckchem.com/products/l-a-methyldopa-hydrate.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
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  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,702)
2702

>  <Formula> (2,702)
C12H10ClN2NaO5S

>  <MolWeight> (2,702)
352.72597

>  <Cat> (2,702)
S5194

>  <Name> (2,702)
Furosemide sodium

>  <Synonyms> (2,702)
Lasix, Frusemide Sodium

>  <Target> (2,702)
GABA Receptor,NKCC

>  <Form> (2,702)
Sodium

>  <CAS> (2,702)
41733-55-5

>  <URL> (2,702)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/04022413422D

 45 47  0  0  0  0  0  0  0  0999 V2000
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   19.6374    3.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3337    4.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9633    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268    2.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 28 37  2  0  0  0  0
 32 38  1  6  0  0  0
 19 39  1  6  0  0  0
 13 40  1  6  0  0  0
 17 41  1  1  0  0  0
 12 28  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  3  8  1  0  0  0  0
 34 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
M  END
>  <Mol_ID> (2,703)
2703

>  <Formula> (2,703)
C28H47N2NaO8S

>  <MolWeight> (2,703)
594.73615

>  <Cat> (2,703)
S6463

>  <Name> (2,703)
Sodium tauroglycocholate

>  <Synonyms> (2,703)
STGC, Tauroglycocholic acid sodium salt

>  <Target> (2,703)
Others

>  <Form> (2,703)
Sodium

>  <CAS> (2,703)
41945-48-6

>  <URL> (2,703)
http://www.selleckchem.com/products/sodium-tauroglycocholate.html

$$$$

csChFnd80/04022413422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.5249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.2249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    3.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    7.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,704)
2704

>  <Formula> (2,704)
C8BrF17

>  <MolWeight> (2,704)
498.9624544

>  <Cat> (2,704)
S3501

>  <Name> (2,704)
Perflubron

>  <Synonyms> (2,704)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (2,704)
Immunology & Inflammation related

>  <Form> (2,704)
Free Base

>  <CAS> (2,704)
423-55-2

>  <URL> (2,704)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/04022413422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0500    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0500    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8443    2.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3708    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    4.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8443    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    2.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016    3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    5.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    5.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    6.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    1.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    3.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,705)
2705

>  <Formula> (2,705)
C21H32O

>  <MolWeight> (2,705)
300.47818

>  <Cat> (2,705)
S5219

>  <Name> (2,705)
Allylestrenol

>  <Synonyms> (2,705)
N/A

>  <Target> (2,705)
Estrogen/progestogen Receptor

>  <Form> (2,705)
Free Base

>  <CAS> (2,705)
432-60-0

>  <URL> (2,705)
http://www.selleckchem.com/products/allylestrenol.html

$$$$

csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8500    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2748    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,706)
2706

>  <Formula> (2,706)
C7H15NO3

>  <MolWeight> (2,706)
161.1989

>  <Cat> (2,706)
S5937

>  <Name> (2,706)
DL-Carnitine

>  <Synonyms> (2,706)
(¡À)-Carnitin

>  <Target> (2,706)
Others

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
461-06-3, 406-76-8

>  <URL> (2,706)
http://www.selleckchem.com/products/dl-carnitine.html

$$$$

csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9793    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,707)
2707

>  <Formula> (2,707)
C24H30ClN7O4S

>  <MolWeight> (2,707)
548.0575

>  <Cat> (2,707)
S4429

>  <Name> (2,707)
Edoxaban

>  <Synonyms> (2,707)
DU-176b, Savaysa

>  <Target> (2,707)
Factor Xa

>  <Form> (2,707)
Free Base

>  <CAS> (2,707)
480449-70-5

>  <URL> (2,707)
https://www.selleckchem.com/products/edoxaban-du-176b.html

$$$$

csChFnd80/04022413422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2750    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    2.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,708)
2708

>  <Formula> (2,708)
C10H12ClNO

>  <MolWeight> (2,708)
197.66138

>  <Cat> (2,708)
S5888

>  <Name> (2,708)
Beclamide

>  <Synonyms> (2,708)
N-Benzyl-3-chloropropionamide, beta-chlorpropionamide

>  <Target> (2,708)
Others

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
501-68-8

>  <URL> (2,708)
http://www.selleckchem.com/products/beclamide.html

$$$$

csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,709)
2709

>  <Formula> (2,709)
C8H8Cl2N4

>  <MolWeight> (2,709)
231.08192

>  <Cat> (2,709)
S4481

>  <Name> (2,709)
Guanabenz

>  <Synonyms> (2,709)
GBZ, GA, Wytensin, Wy-8678,BR-750

>  <Target> (2,709)
Adrenergic Receptor

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
5051-62-7

>  <URL> (2,709)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/04022413422D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.4617    4.6003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1590    4.1713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2991    3.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3198    5.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    2.7602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9754    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844    5.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    6.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    2.1089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7659    4.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0130    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0633    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    4.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8450    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7970    1.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    3.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    3.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451    8.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7822    8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8421   10.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9593    7.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  1  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,710)
2710

>  <Formula> (2,710)
C28H35FO7

>  <MolWeight> (2,710)
502.5717032

>  <Cat> (2,710)
S5671

>  <Name> (2,710)
Amcinonide

>  <Synonyms> (2,710)
Cyclocort, CL-34699

>  <Target> (2,710)
NOS

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
51022-69-6

>  <URL> (2,710)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5063    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    6.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584    8.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    6.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3081    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,711)
2711

>  <Formula> (2,711)
C17H23NO3

>  <MolWeight> (2,711)
289.36942

>  <Cat> (2,711)
S4713

>  <Name> (2,711)
Atropine

>  <Synonyms> (2,711)
N/A

>  <Target> (2,711)
AChR

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
51-55-8

>  <URL> (2,711)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/04022413422D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.0085    5.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5500    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    2.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8746    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6916    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,712)
2712

>  <Formula> (2,712)
C22H28O3

>  <MolWeight> (2,712)
340.45592

>  <Cat> (2,712)
S5785

>  <Name> (2,712)
Norethindrone acetate

>  <Synonyms> (2,712)
19-Norethindrone acetate, NA

>  <Target> (2,712)
Estrogen/progestogen Receptor

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
51-98-9

>  <URL> (2,712)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,713)
2713

>  <Formula> (2,713)
C6H12O7

>  <MolWeight> (2,713)
196.15528

>  <Cat> (2,713)
S3595

>  <Name> (2,713)
D-Gluconic acid

>  <Synonyms> (2,713)
N/A

>  <Target> (2,713)
Fungal

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
526-95-4

>  <URL> (2,713)
http://www.selleckchem.com/products/d-gluconic-acid.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.2002    3.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    4.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1725    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1087    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,714)
2714

>  <Formula> (2,714)
C12H17N5O4S

>  <MolWeight> (2,714)
327.35948

>  <Cat> (2,714)
S5955

>  <Name> (2,714)
Thiamine nitrate

>  <Synonyms> (2,714)
Vitamin B1 nitrate

>  <Target> (2,714)
Vitamin

>  <Form> (2,714)
Nitrate

>  <CAS> (2,714)
532-43-4

>  <URL> (2,714)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    7.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,715)
2715

>  <Formula> (2,715)
C24H32O6

>  <MolWeight> (2,715)
416.50728

>  <Cat> (2,715)
S5973

>  <Name> (2,715)
Methylprednisolone Acetate

>  <Synonyms> (2,715)
NSC-19987 acetate, Medrol acetate

>  <Target> (2,715)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
53-36-1

>  <URL> (2,715)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,716)
2716

>  <Formula> (2,716)
C21H27NO3

>  <MolWeight> (2,716)
341.44398

>  <Cat> (2,716)
S5789

>  <Name> (2,716)
Propafenone

>  <Synonyms> (2,716)
SA-79

>  <Target> (2,716)
Adrenergic Receptor,Sodium Channel

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
54063-53-5

>  <URL> (2,716)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/04022413422D

 22 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    6.5462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,717)
2717

>  <Formula> (2,717)
C14H25Cl2N3O3

>  <MolWeight> (2,717)
354.2726

>  <Cat> (2,717)
S5949

>  <Name> (2,717)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (2,717)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (2,717)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,717)
Hydrochloride hydrate

>  <CAS> (2,717)
54143-57-6

>  <URL> (2,717)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/04022413422D

 40 42  0  0  0  0  0  0  0  0999 V2000
   10.1311    6.2801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    4.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9540    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    4.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3879    5.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3879    4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    4.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    7.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    7.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    7.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
 12  8  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,718)
2718

>  <Formula> (2,718)
C29H38N4O6S

>  <MolWeight> (2,718)
570.70022

>  <Cat> (2,718)
S4979

>  <Name> (2,718)
Procaine penicillin G

>  <Synonyms> (2,718)
PGP, Penicillin G Procaine, Bicillin C-R

>  <Target> (2,718)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
54-35-3

>  <URL> (2,718)
http://www.selleckchem.com/products/procaine-penicillin-g.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    3.4266    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    5.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    2.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,719)
2719

>  <Formula> (2,719)
C10H16Br2N2O2

>  <MolWeight> (2,719)
356.05424

>  <Cat> (2,719)
S4447

>  <Name> (2,719)
Pipobroman

>  <Synonyms> (2,719)
PB, Vercyte

>  <Target> (2,719)
DNA alkylator

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
54-91-1

>  <URL> (2,719)
http://www.selleckchem.com/products/pipobroman.html

$$$$

csChFnd80/04022413422D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
2720

>  <Formula> (2,720)
C8H20ClN

>  <MolWeight> (2,720)
165.7041

>  <Cat> (2,720)
S4489

>  <Name> (2,720)
Tetraethylammonium chloride

>  <Synonyms> (2,720)
TEA chloride

>  <Target> (2,720)
Potassium Channel

>  <Form> (2,720)
Free Base

>  <CAS> (2,720)
56-34-8

>  <URL> (2,720)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0830    8.1731    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4950    8.4225    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9071    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    8.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    7.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621    9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6276    9.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411    9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280    7.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    6.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    7.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    5.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5370    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6710    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,721)
2721

>  <Formula> (2,721)
C10H16N5O13P3

>  <MolWeight> (2,721)
507.181023

>  <Cat> (2,721)
S5260

>  <Name> (2,721)
ATP

>  <Synonyms> (2,721)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (2,721)
Immunology & Inflammation related

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
56-65-5

>  <URL> (2,721)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/04022413422D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    7.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8647    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6604    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,722)
2722

>  <Formula> (2,722)
C24H29N7O2

>  <MolWeight> (2,722)
447.53276

>  <Cat> (2,722)
S4482

>  <Name> (2,722)
Palbociclib

>  <Synonyms> (2,722)
Ibrance, PD 0332991

>  <Target> (2,722)
CDK

>  <Form> (2,722)
Free Base

>  <CAS> (2,722)
571190-30-2

>  <URL> (2,722)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/04022413422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    9.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    6.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    8.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4949    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3623    7.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295    6.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3937    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 16  2  1  6  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,723)
2723

>  <Formula> (2,723)
C12H22O11

>  <MolWeight> (2,723)
342.29648

>  <Cat> (2,723)
S3598

>  <Name> (2,723)
Sucrose

>  <Synonyms> (2,723)
D-(+)-Saccharose

>  <Target> (2,723)
Others

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
57-50-1

>  <URL> (2,723)
http://www.selleckchem.com/products/sucrose.html

$$$$

csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,724)
2724

>  <Formula> (2,724)
C12H18N6O3

>  <MolWeight> (2,724)
294.30972

>  <Cat> (2,724)
S9631

>  <Name> (2,724)
Puromycin aminonucleoside

>  <Synonyms> (2,724)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (2,724)
Aminopeptidase,Apoptosis related,DPP

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
58-60-6

>  <URL> (2,724)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/04022413422D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
2725

>  <Formula> (2,725)
C13H18N3NaO5S

>  <MolWeight> (2,725)
351.35389

>  <Cat> (2,725)
S4435

>  <Name> (2,725)
Metamizole sodium hydrate

>  <Synonyms> (2,725)
Dipyrone sodium hydrate

>  <Target> (2,725)
COX

>  <Form> (2,725)
Sodium hydrate

>  <CAS> (2,725)
5907-38-0

>  <URL> (2,725)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/04022413422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,726)
2726

>  <Formula> (2,726)
C12H17ClN4OS

>  <MolWeight> (2,726)
300.80758

>  <Cat> (2,726)
S4486

>  <Name> (2,726)
Thiamine monochloride

>  <Synonyms> (2,726)
Vitamin B1

>  <Target> (2,726)
Vitamin

>  <Form> (2,726)
Monochloride

>  <CAS> (2,726)
59-43-8

>  <URL> (2,726)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/04022413422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,727)
2727

>  <Formula> (2,727)
C3H8OS2

>  <MolWeight> (2,727)
124.22502

>  <Cat> (2,727)
S4446

>  <Name> (2,727)
Dimercaprol

>  <Synonyms> (2,727)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (2,727)
HIV

>  <Form> (2,727)
Free Base

>  <CAS> (2,727)
59-52-9

>  <URL> (2,727)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/04022413422D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,728)
2728

>  <Formula> (2,728)
C21H40ClNO

>  <MolWeight> (2,728)
358.0014

>  <Cat> (2,728)
S4491

>  <Name> (2,728)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (2,728)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (2,728)
Influenza Virus

>  <Form> (2,728)
Monohydrate

>  <CAS> (2,728)
6004-24-6

>  <URL> (2,728)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,729)
2729

>  <Formula> (2,729)
C22H24N2O8

>  <MolWeight> (2,729)
444.43456

>  <Cat> (2,729)
S4490

>  <Name> (2,729)
Tetracycline

>  <Synonyms> (2,729)
TC

>  <Target> (2,729)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
60-54-8

>  <URL> (2,729)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/04022413422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,730)
2730

>  <Formula> (2,730)
C17H20N2S

>  <MolWeight> (2,730)
284.4191

>  <Cat> (2,730)
S5196

>  <Name> (2,730)
Promethazine

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
Histamine Receptor

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
60-87-7

>  <URL> (2,730)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/04022413422D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,731)
2731

>  <Formula> (2,731)
C20H27ClN2O3

>  <MolWeight> (2,731)
378.89298

>  <Cat> (2,731)
S4681

>  <Name> (2,731)
Quinidine hydrochloride monohydrate

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
Potassium Channel

>  <Form> (2,731)
Hydrochloride monohydrate

>  <CAS> (2,731)
6151-40-2

>  <URL> (2,731)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/04022413422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,732)
2732

>  <Formula> (2,732)
C14H12N2

>  <MolWeight> (2,732)
208.25848

>  <Cat> (2,732)
S3589

>  <Name> (2,732)
Bendazol

>  <Synonyms> (2,732)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (2,732)
HIF,NOS

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
621-72-7

>  <URL> (2,732)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8510    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    8.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6742    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1544    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    9.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 23  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,733)
2733

>  <Formula> (2,733)
C21H17ClN2O3

>  <MolWeight> (2,733)
380.82428

>  <Cat> (2,733)
S3577

>  <Name> (2,733)
Rhodamine 123

>  <Synonyms> (2,733)
RH-123, R-22420

>  <Target> (2,733)
ATPase,Dyes

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
62669-70-9

>  <URL> (2,733)
http://www.selleckchem.com/products/rhodamine-123.html

$$$$

csChFnd80/04022413422D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6865    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3847    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3884    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6069    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,734)
2734

>  <Formula> (2,734)
C15H20I4NNaO9

>  <MolWeight> (2,734)
888.92825

>  <Cat> (2,734)
S5193

>  <Name> (2,734)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (2,734)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (2,734)
THR

>  <Form> (2,734)
Sodium salt pentahydrate

>  <CAS> (2,734)
6106-07-6

>  <URL> (2,734)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/04022413422D

 18 12  0  0  0  0  0  0  0  0999 V2000
    8.2011    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    3.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    3.5051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7670    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6277    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087    3.5854    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4588    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1338    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,735)
2735

>  <Formula> (2,735)
C6H9Na3O9

>  <MolWeight> (2,735)
294.09957

>  <Cat> (2,735)
S6446

>  <Name> (2,735)
Sodium citrate dihydrate

>  <Synonyms> (2,735)
Trisodium citrate dihydrate, Citric acid trisodium salt dihydrate

>  <Target> (2,735)
Others

>  <Form> (2,735)
Dihydrate

>  <CAS> (2,735)
6132-04-3

>  <URL> (2,735)
http://www.selleckchem.com/products/sodium-citrate-dihydrate.html

$$$$

csChFnd80/04022413422D

 44 49  0  0  0  0  0  0  0  0999 V2000
   15.9085    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0717    5.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3174    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5785    7.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353    3.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1513    5.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328    2.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0032    4.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476    5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8792    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453    3.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6408    4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310    6.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7609    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5587    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8863    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9175    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7457    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8553    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  2 39  1  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  2  0  0  0  0
 27  5  1  1  0  0  0
  6 32  2  0  0  0  0
  7 37  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 32  1  0  0  0  0
 11 28  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 34  1  6  0  0  0
 27 37  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 38  1  0  0  0  0
 33 36  2  0  0  0  0
 33 40  1  0  0  0  0
 34 43  1  0  0  0  0
 36 41  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,736)
2736

>  <Formula> (2,736)
C33H39ClN4O6

>  <MolWeight> (2,736)
623.13896

>  <Cat> (2,736)
S5026

>  <Name> (2,736)
Irinotecan hydrochloride

>  <Synonyms> (2,736)
CPT-11 hydrochloride, (+)-Irinotecan hydrochloride

>  <Target> (2,736)
Topoisomerase

>  <Form> (2,736)
Hydrochloride

>  <CAS> (2,736)
100286-90-6

>  <URL> (2,736)
http://www.selleckchem.com/products/irinotecan-hydrochloride.html

$$$$

csChFnd80/04022413422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
2737

>  <Formula> (2,737)
C16H22Cl2N2O4S2

>  <MolWeight> (2,737)
441.39288

>  <Cat> (2,737)
S4730

>  <Name> (2,737)
Pyrithioxin Dihydrochloride

>  <Synonyms> (2,737)
Bonifen Dihydrochloride, Encefabol Dihydrochloride, Pyritinol Dihydrochloride, Vitamin B6 disulfide Dihydrochloride

>  <Target> (2,737)
Others

>  <Form> (2,737)
Dihydrochloride

>  <CAS> (2,737)
10049-83-9

>  <URL> (2,737)
http://www.selleckchem.com/products/pyrithioxin-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8523    2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,738)
2738

>  <Formula> (2,738)
C8H9NO

>  <MolWeight> (2,738)
135.16316

>  <Cat> (2,738)
S4440

>  <Name> (2,738)
2-Phenylacetamide

>  <Synonyms> (2,738)
N/A

>  <Target> (2,738)
Estrogen/progestogen Receptor,GPR

>  <Form> (2,738)
Free Base

>  <CAS> (2,738)
103-81-1

>  <URL> (2,738)
http://www.selleckchem.com/products/2-phenylacetamide.html

$$$$

csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    3.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   10.1421    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.8899    7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.8928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4903    8.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6080    5.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    6.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8899    3.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8657    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882    4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694    5.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    4.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2429    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6701    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4861    4.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 27 30  2  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,739)
2739

>  <Formula> (2,739)
C19H16N5NaO7S3

>  <MolWeight> (2,739)
545.54441

>  <Cat> (2,739)
S5495

>  <Name> (2,739)
Ceftiofur sodium

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
Bacterial

>  <Form> (2,739)
Sodium

>  <CAS> (2,739)
104010-37-9

>  <URL> (2,739)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/04022413422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8499    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,740)
2740

>  <Formula> (2,740)
C6H14O2

>  <MolWeight> (2,740)
118.17416

>  <Cat> (2,740)
S3588

>  <Name> (2,740)
Hexylene glycol

>  <Synonyms> (2,740)
HG, 2-Methyl-2,4-pentanediol, MPD

>  <Target> (2,740)
Fungal

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
107-41-5

>  <URL> (2,740)
http://www.selleckchem.com/products/hexylene-glycol.html

$$$$

csChFnd80/04022413422D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 35 37  1  0  0  0  0
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 39 43  2  0  0  0  0
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 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,741)
2741

>  <Formula> (2,741)
C36H45ClN3O8P

>  <MolWeight> (2,741)
714.184561

>  <Cat> (2,741)
S5898

>  <Name> (2,741)
Efonidipine hydrochloride monoethanolate

>  <Synonyms> (2,741)
NZ-105 hydrochloride monoethanolate

>  <Target> (2,741)
Calcium Channel

>  <Form> (2,741)
Hydrochloride monoethanolate

>  <CAS> (2,741)
111011-76-8

>  <URL> (2,741)
http://www.selleckchem.com/products/efonidipine-hydrochloride-monoethanolate.html

$$$$

csChFnd80/04022413422D

 39 41  0  0  0  0  0  0  0  0999 V2000
   18.2846    5.8962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8851    4.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668    3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508    3.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1385    5.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1476    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6433    2.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,742)
2742

>  <Formula> (2,742)
C29H32Cl2N2O5S

>  <MolWeight> (2,742)
591.54578

>  <Cat> (2,742)
S6988

>  <Name> (2,742)
Lusutrombopag

>  <Synonyms> (2,742)
Mulpleta, S-888711

>  <Target> (2,742)
TpoR

>  <Form> (2,742)
Free Base

>  <CAS> (2,742)
1110766-97-6

>  <URL> (2,742)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.5419    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,743)
2743

>  <Formula> (2,743)
C17H13BrN3NaO2S

>  <MolWeight> (2,743)
426.26279

>  <Cat> (2,743)
S5189

>  <Name> (2,743)
Lesinurad sodium

>  <Synonyms> (2,743)
Selexipag, Zurampic, RDEA-594 sodium

>  <Target> (2,743)
OAT

>  <Form> (2,743)
Sodium

>  <CAS> (2,743)
1151516-14-1

>  <URL> (2,743)
http://www.selleckchem.com/products/lesinurad-sodium.html

$$$$

csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.0933    4.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3623    1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    0.0238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8954    0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    3.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    7.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9162    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    2.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3503    4.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3503    2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    4.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    7.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    9.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    7.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    9.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    9.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
 11  8  1  1  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,744)
2744

>  <Formula> (2,744)
C19H18N3NaO5S

>  <MolWeight> (2,744)
423.41809

>  <Cat> (2,744)
S4974

>  <Name> (2,744)
Oxacillin sodium

>  <Synonyms> (2,744)
Oxacillin sodium salt

>  <Target> (2,744)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (2,744)
Sodium

>  <CAS> (2,744)
1173-88-2

>  <URL> (2,744)
http://www.selleckchem.com/products/oxacillin-sodium.html

$$$$

csChFnd80/04022413422D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.1942    2.4347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,745)
2745

>  <Formula> (2,745)
C4H12ClNO3

>  <MolWeight> (2,745)
157.59598

>  <Cat> (2,745)
S5300

>  <Name> (2,745)
Trometamol hydrochloride

>  <Synonyms> (2,745)
THAM, Tromethamine hydrochloride, TRIS-HCL

>  <Target> (2,745)
Others

>  <Form> (2,745)
Hydrochloride

>  <CAS> (2,745)
1185-53-1

>  <URL> (2,745)
http://www.selleckchem.com/products/trometamol-hydrochloride.html

$$$$

csChFnd80/04022413422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4382    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    4.8161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5428    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,746)
2746

>  <Formula> (2,746)
C16H22O3

>  <MolWeight> (2,746)
262.34408

>  <Cat> (2,746)
S4572

>  <Name> (2,746)
Homosalate

>  <Synonyms> (2,746)
HMS, Homomenthyl salicylate

>  <Target> (2,746)
Akt,PI3K

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
118-56-9

>  <URL> (2,746)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/04022413422D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0135    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   13.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    7.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    4.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,747)
2747

>  <Formula> (2,747)
C28H29FIN5O5S

>  <MolWeight> (2,747)
693.5282332

>  <Cat> (2,747)
S4484

>  <Name> (2,747)
Trametinib DMSO solvate

>  <Synonyms> (2,747)
GSK1120212, JTP-74057, Mekinist

>  <Target> (2,747)
Apoptosis related,Autophagy,MEK

>  <Form> (2,747)
Free Base

>  <CAS> (2,747)
1187431-43-1

>  <URL> (2,747)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6308    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,748)
2748

>  <Formula> (2,748)
C13H10O

>  <MolWeight> (2,748)
182.2179

>  <Cat> (2,748)
S4438

>  <Name> (2,748)
Benzophenone

>  <Synonyms> (2,748)
Diphenyl ketone, Benzoylbenzene

>  <Target> (2,748)
Others

>  <Form> (2,748)
Free Base

>  <CAS> (2,748)
119-61-9

>  <URL> (2,748)
http://www.selleckchem.com/products/benzophenone.html

$$$$

csChFnd80/04022413422D

 45 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    8.2826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.5604    2.7514    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2701    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    9.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 38  2  0  0  0  0
 10 39  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,749)
2749

>  <Formula> (2,749)
C30H28Br2N2Na2O9

>  <MolWeight> (2,749)
766.33886

>  <Cat> (2,749)
S5786

>  <Name> (2,749)
Bromfenac sodium hydrate

>  <Synonyms> (2,749)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (2,749)
COX

>  <Form> (2,749)
Sodium hydrate

>  <CAS> (2,749)
120638-55-3

>  <URL> (2,749)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/04022413422D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.6351    5.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   13.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    9.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   12.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    8.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   13.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    9.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669   10.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176    7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624    8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   11.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1856   10.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7014   11.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4762    9.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3156   10.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5065   11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5580    8.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    7.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    6.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149    7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7950    9.6032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    9.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265    9.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 38  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  1  0  0  0  0
 11 37  2  0  0  0  0
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 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 17  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 24  2  0  0  0  0
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 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,750)
2750

>  <Formula> (2,750)
C27H32ClNO10

>  <MolWeight> (2,750)
565.99668

>  <Cat> (2,750)
S4431

>  <Name> (2,750)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (2,750)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (2,750)
SGLT

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
1210344-83-4

>  <URL> (2,750)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/04022413422D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   15.1539    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368    3.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1539    5.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    3.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6718    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0041    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0539    4.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5539    5.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4539    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  2  0  0  0  0
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  3 17  1  0  0  0  0
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  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 30  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,751)
2751

>  <Formula> (2,751)
C23H31ClN8O

>  <MolWeight> (2,751)
470.99824

>  <Cat> (2,751)
S5187

>  <Name> (2,751)
Ribociclib hydrochloride

>  <Synonyms> (2,751)
LEE011 hydrochloride

>  <Target> (2,751)
CDK

>  <Form> (2,751)
Hydrochloride

>  <CAS> (2,751)
1211443-80-9

>  <URL> (2,751)
http://www.selleckchem.com/products/ribociclib-hydrochloride.html

$$$$

csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.2195    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    8.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044    6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,752)
2752

>  <Formula> (2,752)
C19H23ClFN3O4

>  <MolWeight> (2,752)
411.8550232

>  <Cat> (2,752)
S5964

>  <Name> (2,752)
Gatifloxacin hydrochloride

>  <Synonyms> (2,752)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (2,752)
Topoisomerase

>  <Form> (2,752)
Hydrochloride

>  <CAS> (2,752)
121577-32-0

>  <URL> (2,752)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/04022413422D

 63 62  0  0  0  0  0  0  0  0999 V2000
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   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3994   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5863   21.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
  2 56  1  0  0  0  0
  2 59  1  0  0  0  0
  3 57  1  0  0  0  0
  3 60  1  0  0  0  0
  4 58  2  0  0  0  0
  5 59  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
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 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
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 21 32  1  0  0  0  0
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 23 35  1  0  0  0  0
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 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
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 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (2,753)
2753

>  <Formula> (2,753)
C57H104O6

>  <MolWeight> (2,753)
885.43206

>  <Cat> (2,753)
S3590

>  <Name> (2,753)
Triolein

>  <Synonyms> (2,753)
N/A

>  <Target> (2,753)
Interleukins,MMP,ROS

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
122-32-7

>  <URL> (2,753)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.1544    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    4.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6630    3.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3719    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,754)
2754

>  <Formula> (2,754)
C21H22F2N6O2

>  <MolWeight> (2,754)
428.4351864

>  <Cat> (2,754)
S5860

>  <Name> (2,754)
Larotrectinib

>  <Synonyms> (2,754)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (2,754)
Trk receptor

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
1223403-58-4

>  <URL> (2,754)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078    6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    7.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1388    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483    7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.2388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,755)
2755

>  <Formula> (2,755)
C20H23BCl2N2O9

>  <MolWeight> (2,755)
517.12162

>  <Cat> (2,755)
S4432

>  <Name> (2,755)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (2,755)
Ninlaro

>  <Target> (2,755)
Proteasome

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
1239908-20-3

>  <URL> (2,755)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,756)
2756

>  <Formula> (2,756)
C6H10O4

>  <MolWeight> (2,756)
146.1412

>  <Cat> (2,756)
S3594

>  <Name> (2,756)
Adipic acid

>  <Synonyms> (2,756)
Hexanedioic acid

>  <Target> (2,756)
Others

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
124-04-9

>  <URL> (2,756)
http://www.selleckchem.com/products/adipic-acid.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,757)
2757

>  <Formula> (2,757)
C23H28O6

>  <MolWeight> (2,757)
400.46482

>  <Cat> (2,757)
S5489

>  <Name> (2,757)
Prednisone acetate

>  <Synonyms> (2,757)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (2,757)
Glucocorticoid Receptor

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
125-10-0

>  <URL> (2,757)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    9.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9733    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    4.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5604    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 16  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,758)
2758

>  <Formula> (2,758)
C22H34O5

>  <MolWeight> (2,758)
378.50236

>  <Cat> (2,758)
S4436

>  <Name> (2,758)
Pleuromutilin

>  <Synonyms> (2,758)
Drosophilin B, Mutilin 14-glycolate

>  <Target> (2,758)
Antibiotics,Bacterial

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
125-65-5

>  <URL> (2,758)
http://www.selleckchem.com/products/pleuromutilin.html

$$$$

csChFnd80/04022413422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,759)
2759

>  <Formula> (2,759)
C21H25ClN2O3

>  <MolWeight> (2,759)
388.8878

>  <Cat> (2,759)
S5864

>  <Name> (2,759)
Levocetirizine

>  <Synonyms> (2,759)
LCZ, (R)-Cetirizine

>  <Target> (2,759)
Histamine Receptor

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
130018-77-8

>  <URL> (2,759)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/04022413422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6264    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2264    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2388    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,760)
2760

>  <Formula> (2,760)
C11H9NaO5S

>  <MolWeight> (2,760)
276.24093

>  <Cat> (2,760)
S5953

>  <Name> (2,760)
Menadione bisulfite sodium

>  <Synonyms> (2,760)
Menadione sodium bisulfite, Vitamin K3 sodium bisulfite

>  <Target> (2,760)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (2,760)
Sodium

>  <CAS> (2,760)
130-37-0

>  <URL> (2,760)
http://www.selleckchem.com/products/menadione-bisulfite-sodium.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2155    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,761)
2761

>  <Formula> (2,761)
C17H22N2OS

>  <MolWeight> (2,761)
302.43438

>  <Cat> (2,761)
S5080

>  <Name> (2,761)
Neticonazole

>  <Synonyms> (2,761)
SS717

>  <Target> (2,761)
Fungal

>  <Form> (2,761)
Free Base

>  <CAS> (2,761)
130726-68-0

>  <URL> (2,761)
http://www.selleckchem.com/products/neticonazole.html

$$$$

csChFnd80/04022413422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,762)
2762

>  <Formula> (2,762)
C20H24N2O2

>  <MolWeight> (2,762)
324.41676

>  <Cat> (2,762)
S4495

>  <Name> (2,762)
Quinine

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
Potassium Channel

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
130-95-0

>  <URL> (2,762)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/04022413422D

 30 28  0  0  0  0  0  0  0  0999 V2000
    8.4544    6.6912    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   10.5002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,763)
2763

>  <Formula> (2,763)
C16H26GdN5O8

>  <MolWeight> (2,763)
573.65634

>  <Cat> (2,763)
S5000

>  <Name> (2,763)
Gadodiamide

>  <Synonyms> (2,763)
Omniscan, GDD

>  <Target> (2,763)
Others

>  <Form> (2,763)
Free Base

>  <CAS> (2,763)
131410-48-5

>  <URL> (2,763)
http://www.selleckchem.com/products/gadodiamide.html

$$$$

csChFnd80/04022413422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.7325    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    7.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,764)
2764

>  <Formula> (2,764)
C23H23NO4S

>  <MolWeight> (2,764)
409.49802

>  <Cat> (2,764)
S3913

>  <Name> (2,764)
Pimethixene maleate

>  <Synonyms> (2,764)
Pimetixene maleate

>  <Target> (2,764)
5-HT Receptor,AChR,Adrenergic Receptor,Dopamine Receptor,Histamine Receptor

>  <Form> (2,764)
Maleate

>  <CAS> (2,764)
13187-06-9

>  <URL> (2,764)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8755    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9686    4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2025    7.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4512    7.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 14 11  1  1  0  0  0
 11 16  1  0  0  0  0
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 17 12  1  1  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,765)
2765

>  <Formula> (2,765)
C19H18Cl2N3NaO6S

>  <MolWeight> (2,765)
510.32349

>  <Cat> (2,765)
S5969

>  <Name> (2,765)
Dicloxacillin Sodium hydrate

>  <Synonyms> (2,765)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (2,765)
Antineoplastic and Immunosuppressive Antibiotics,Immunology & Inflammation related,P450 (e.g. CYP17)

>  <Form> (2,765)
Sodium hydrate

>  <CAS> (2,765)
13412-64-1

>  <URL> (2,765)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/04022413422D

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    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   12.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,766)
2766

>  <Formula> (2,766)
C30H49NO7S

>  <MolWeight> (2,766)
567.77756

>  <Cat> (2,766)
S3496

>  <Name> (2,766)
Lefamulin acetate (Xenleta)

>  <Synonyms> (2,766)
BC-3781 acetate

>  <Target> (2,766)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,766)
Free Base

>  <CAS> (2,766)
1350636-82-6

>  <URL> (2,766)
http://www.selleckchem.com/products/lefamulin-acetate.html

$$$$

csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.6993    1.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4015    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,767)
2767

>  <Formula> (2,767)
C19H16F2N8O2

>  <MolWeight> (2,767)
426.3795464

>  <Cat> (2,767)
S9693

>  <Name> (2,767)
Vericiguat

>  <Synonyms> (2,767)
BAY1021189, Verquvo

>  <Target> (2,767)
Guanylate Cyclase

>  <Form> (2,767)
Free Base

>  <CAS> (2,767)
1350653-20-1

>  <URL> (2,767)
http://www.selleckchem.com/products/vericiguat.html

$$$$

csChFnd80/04022413422D

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   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    9.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  6 36  1  0  0  0  0
  7 28  2  0  0  0  0
  8 35  2  0  0  0  0
  9 42  1  0  0  0  0
 10 44  2  0  0  0  0
 11 45  2  0  0  0  0
 12 49  2  0  0  0  0
 13 46  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  1  6  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  1  0  0  0
 22 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 30 39  1  0  0  0  0
 32 35  1  0  0  0  0
 32 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,768)
2768

>  <Formula> (2,768)
C37H45NO12

>  <MolWeight> (2,768)
695.7527

>  <Cat> (2,768)
S4425

>  <Name> (2,768)
Rifamycin S

>  <Synonyms> (2,768)
N/A

>  <Target> (2,768)
Antibiotics,Bacterial,ROS

>  <Form> (2,768)
Free Base

>  <CAS> (2,768)
13553-79-2

>  <URL> (2,768)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/04022413422D

 61 62  0  0  0  0  0  0  0  0999 V2000
   15.9182    4.9905    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.8748    2.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0215    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2339    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    7.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1717    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    6.4118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3619    4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5344    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    5.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3841    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    6.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5966    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0873    5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8090    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8090    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2997    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5966    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    8.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8090    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5966    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0215    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    9.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0188    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8090    9.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9593    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   10.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    8.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2373    8.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0237   10.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    9.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2373    9.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4483   10.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2339    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3619    5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5344    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    9.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4483   11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2190   12.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8833   10.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6674   12.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8833   11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 46  1  0  0  0  0
  3 27  1  0  0  0  0
  3 47  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 50  1  0  0  0  0
  9 50  2  0  0  0  0
 10 51  1  0  0  0  0
 11 51  2  0  0  0  0
 14 12  1  1  0  0  0
 12 28  1  0  0  0  0
 15 13  1  6  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  1  0  0  0
 18 26  1  0  0  0  0
 19 25  1  6  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  2  0  0  0  0
 23 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 40  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 50  1  0  0  0  0
 43 51  1  0  0  0  0
 44 52  2  0  0  0  0
 44 53  1  0  0  0  0
 45 54  2  0  0  0  0
 45 55  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  2  0  0  0  0
 56 60  2  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <Mol_ID> (2,769)
2769

>  <Formula> (2,769)
C48H56CaN2O10

>  <MolWeight> (2,769)
861.04364

>  <Cat> (2,769)
S4426

>  <Name> (2,769)
Sacubitril hemicalcium salt

>  <Synonyms> (2,769)
AHU-377 hemicalcium salt

>  <Target> (2,769)
Neprilysin

>  <Form> (2,769)
Hemicalcium salt

>  <CAS> (2,769)
1369773-39-6

>  <URL> (2,769)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5362    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    6.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9809    4.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    3.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    4.6213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2730    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 29  1  0  0  0  0
  4 29  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17  8  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,770)
2770

>  <Formula> (2,770)
C20H21N5O6

>  <MolWeight> (2,770)
427.41064

>  <Cat> (2,770)
S5971

>  <Name> (2,770)
Pemetrexed

>  <Synonyms> (2,770)
LY231514, Alimta

>  <Target> (2,770)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,770)
Free Base

>  <CAS> (2,770)
137281-23-3

>  <URL> (2,770)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/04022413422D

 40 43  0  0  0  0  0  0  0  0999 V2000
   15.1539    6.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4253    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368    7.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1539    9.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6718    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508    4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0041    5.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6757    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0065    3.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539    8.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4539    8.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5540    9.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4539   10.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
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 11 25  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,771)
2771

>  <Formula> (2,771)
C27H36N8O5

>  <MolWeight> (2,771)
552.62534

>  <Cat> (2,771)
S5188

>  <Name> (2,771)
Ribociclib succinate

>  <Synonyms> (2,771)
LEE011 succinate, Kisqali

>  <Target> (2,771)
CDK

>  <Form> (2,771)
Succinate

>  <CAS> (2,771)
1374639-75-4

>  <URL> (2,771)
http://www.selleckchem.com/products/ribociclib-succinate.html

$$$$

csChFnd80/04022413422D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   12.1244    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
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  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
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  9 23  1  0  0  0  0
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 11 35  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  2  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,772)
2772

>  <Formula> (2,772)
C28H38Cl3N5O3S

>  <MolWeight> (2,772)
631.05702

>  <Cat> (2,772)
S4967

>  <Name> (2,772)
Ceritinib dihydrochloride

>  <Synonyms> (2,772)
Zykadia, LDK378 dihydrochloride

>  <Target> (2,772)
ALK,IGF-1R,Serine/threonin kinase

>  <Form> (2,772)
Dihydrochloride

>  <CAS> (2,772)
1380575-43-8

>  <URL> (2,772)
http://www.selleckchem.com/products/ceritinib-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 32 31  0  0  0  0  0  0  0  0999 V2000
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    6.6009    9.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3164    9.9296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.6990    0.7130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0714    3.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    3.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7871    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    8.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  2  1  6  0  0  0
  3 23  1  0  0  0  0
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  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,773)
2773

>  <Formula> (2,773)
C18H31GdN4O9

>  <MolWeight> (2,773)
604.71014

>  <Cat> (2,773)
S3497

>  <Name> (2,773)
Gadobutrol

>  <Synonyms> (2,773)
Gadovist, Gadavist,ZK 135079

>  <Target> (2,773)
Others

>  <Form> (2,773)
Free Base

>  <CAS> (2,773)
138071-82-6

>  <URL> (2,773)
http://www.selleckchem.com/products/gadobutrol.html

$$$$

csChFnd80/04022413422D

 74 77  0  0  0  0  0  0  0  0999 V2000
   10.6160   16.5006    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
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   24.5650   10.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5026   11.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0777   18.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,774)
2774

>  <Formula> (2,774)
C46H62N12O14P2

>  <MolWeight> (2,774)
1069.004002

>  <Cat> (2,774)
S4427

>  <Name> (2,774)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (2,774)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (2,774)
Reverse Transcriptase

>  <Form> (2,774)
Hemifumarate

>  <CAS> (2,774)
1392275-56-7

>  <URL> (2,774)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,775)
2775

>  <Formula> (2,775)
C21H23Cl3FN5O

>  <MolWeight> (2,775)
486.7976232

>  <Cat> (2,775)
S5190

>  <Name> (2,775)
Crizotinib hydrochloride

>  <Synonyms> (2,775)
Xalkori, PF-02341066 hydrochloride

>  <Target> (2,775)
ALK,Autophagy,c-Met,ROS1

>  <Form> (2,775)
Hydrochloride

>  <CAS> (2,775)
1415560-69-8

>  <URL> (2,775)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,776)
2776

>  <Formula> (2,776)
C10H20N2O4

>  <MolWeight> (2,776)
232.2768

>  <Cat> (2,776)
S4443

>  <Name> (2,776)
Piperazine adipate

>  <Synonyms> (2,776)
N/A

>  <Target> (2,776)
Parasite

>  <Form> (2,776)
Free Base

>  <CAS> (2,776)
142-88-1

>  <URL> (2,776)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/04022413422D

 69 77  0  0  0  0  0  0  0  0999 V2000
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   15.7511   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3889    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55 57  1  0  0  0  0
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M  END
>  <Mol_ID> (2,777)
2777

>  <Formula> (2,777)
C52H60F2N8O7

>  <MolWeight> (2,777)
947.0790064

>  <Cat> (2,777)
S4434

>  <Name> (2,777)
Ledipasvir acetone

>  <Synonyms> (2,777)
GS-5885 acetone

>  <Target> (2,777)
HCV

>  <Form> (2,777)
Free Base

>  <CAS> (2,777)
1441674-54-9

>  <URL> (2,777)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/04022413422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,778)
2778

>  <Formula> (2,778)
C2H4INO

>  <MolWeight> (2,778)
184.96373

>  <Cat> (2,778)
S9827

>  <Name> (2,778)
Iodoacetamide

>  <Synonyms> (2,778)
IA, IAM, 2-Iodoacetamide

>  <Target> (2,778)
Others

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
144-48-9

>  <URL> (2,778)
http://www.selleckchem.com/products/iodoacetamide.html

$$$$

csChFnd80/04022413422D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    7.3835    1.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
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  6 14  2  0  0  0  0
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  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,779)
2779

>  <Formula> (2,779)
C9H8N3NaO2S2

>  <MolWeight> (2,779)
277.29849

>  <Cat> (2,779)
S5963

>  <Name> (2,779)
Sulfathiazole sodium

>  <Synonyms> (2,779)
N/A

>  <Target> (2,779)
Anti-infection

>  <Form> (2,779)
Sodium

>  <CAS> (2,779)
144-74-1

>  <URL> (2,779)
http://www.selleckchem.com/products/sulfathiazole-sodium.html

$$$$

csChFnd80/04022413422D

 45 48  0  0  0  0  0  0  0  0999 V2000
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 16  3  1  1  0  0  0
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 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,780)
2780

>  <Formula> (2,780)
C38H59FO6

>  <MolWeight> (2,780)
630.8698632

>  <Cat> (2,780)
S5184

>  <Name> (2,780)
Dexamethasone palmitate

>  <Synonyms> (2,780)
DXP

>  <Target> (2,780)
Anti-infection,Glucocorticoid Receptor

>  <Form> (2,780)
Free Base

>  <CAS> (2,780)
14899-36-6

>  <URL> (2,780)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/04022413422D

 45 46  0  0  0  0  0  0  0  0999 V2000
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 41  1  1  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,781)
2781

>  <Formula> (2,781)
C22H45N5O17S

>  <MolWeight> (2,781)
683.681

>  <Cat> (2,781)
S5330

>  <Name> (2,781)
Amikacin Sulfate Salt

>  <Synonyms> (2,781)
BAY 41-6551 sulfate

>  <Target> (2,781)
Antibiotics,Bacterial

>  <Form> (2,781)
Sulfate Salt

>  <CAS> (2,781)
149022-22-0

>  <URL> (2,781)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
   16.5087    4.1316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    8.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    5.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    3.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    3.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    4.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5148    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8953    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5568    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2681    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    7.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    3.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  1  0  0  0
M  END
>  <Mol_ID> (2,782)
2782

>  <Formula> (2,782)
C23H30N4O2S

>  <MolWeight> (2,782)
426.5749

>  <Cat> (2,782)
S5185

>  <Name> (2,782)
Perospirone

>  <Synonyms> (2,782)
SM-9018 free base

>  <Target> (2,782)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
150915-41-6

>  <URL> (2,782)
http://www.selleckchem.com/products/perospirone.html

$$$$

csChFnd80/04022413422D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.5459    7.6934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    6.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    8.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    8.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    5.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    8.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    5.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    7.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,783)
2783

>  <Formula> (2,783)
C19H21NS

>  <MolWeight> (2,783)
295.44174

>  <Cat> (2,783)
S5770

>  <Name> (2,783)
Pizotifen

>  <Synonyms> (2,783)
Pizotyline, BC-105

>  <Target> (2,783)
5-HT Receptor

>  <Form> (2,783)
Free Base

>  <CAS> (2,783)
15574-96-6

>  <URL> (2,783)
http://www.selleckchem.com/products/pizotifen.html

$$$$

csChFnd80/04022413422D

 57 56  0  0  0  0  0  0  0  0999 V2000
    9.8957    2.4250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6041    8.9510    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.1136    4.8823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8220   11.4083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    1.0250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   11.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    3.5516    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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   10.3041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1959    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 35  1  0  0  0  0
  5 54  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 55  1  0  0  0  0
  9 36  1  0  0  0  0
  9 52  1  0  0  0  0
 10 37  1  0  0  0  0
 10 53  1  0  0  0  0
 11 42  1  0  0  0  0
 11 54  1  0  0  0  0
 12 43  1  0  0  0  0
 12 55  1  0  0  0  0
 13 46  1  0  0  0  0
 13 56  1  0  0  0  0
 14 47  1  0  0  0  0
 14 57  1  0  0  0  0
 20 28  1  0  0  0  0
 20 34  2  0  0  0  0
 21 29  1  0  0  0  0
 21 35  2  0  0  0  0
 22 30  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  1  0  0  0  0
 24 32  2  0  0  0  0
 24 50  1  0  0  0  0
 25 33  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (2,784)
2784

>  <Formula> (2,784)
C32H34F4N6Na2O11S2

>  <MolWeight> (2,784)
864.7491128

>  <Cat> (2,784)
S5608

>  <Name> (2,784)
Pantoprazole sodium hydrate

>  <Synonyms> (2,784)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (2,784)
ATPase,Proton Pump

>  <Form> (2,784)
Sodium hydrate

>  <CAS> (2,784)
164579-32-2

>  <URL> (2,784)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.4534    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.7254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.8129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.2378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   10.7378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.3129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 38  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
2785

>  <Formula> (2,785)
C20H21F6N7O4S

>  <MolWeight> (2,785)
569.4806592

>  <Cat> (2,785)
S4929

>  <Name> (2,785)
Enasidenib Mesylate

>  <Synonyms> (2,785)
Idhifa, AG-221 mesylate

>  <Target> (2,785)
Dehydrogenase

>  <Form> (2,785)
Mesylate

>  <CAS> (2,785)
1650550-25-6

>  <URL> (2,785)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/04022413422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
 14  6  1  6  0  0  0
  7 16  1  0  0  0  0
 17  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,786)
2786

>  <Formula> (2,786)
C20H30N2O5

>  <MolWeight> (2,786)
378.4626

>  <Cat> (2,786)
S4442

>  <Name> (2,786)
Neotame

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
Others

>  <Form> (2,786)
Free Base

>  <CAS> (2,786)
165450-17-9

>  <URL> (2,786)
http://www.selleckchem.com/products/neotame.html

$$$$

csChFnd80/04022413422D

 33 38  0  0  0  0  0  0  0  0999 V2000
   11.4142    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7456    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7456    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   10.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   12.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7  1  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 20 25  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,787)
2787

>  <Formula> (2,787)
C23H25N9O

>  <MolWeight> (2,787)
443.5043

>  <Cat> (2,787)
S9715

>  <Name> (2,787)
Lanraplenib (GS-9876)

>  <Synonyms> (2,787)
GS-SYK

>  <Target> (2,787)
Syk

>  <Form> (2,787)
Free Base

>  <CAS> (2,787)
1800046-95-0

>  <URL> (2,787)
http://www.selleckchem.com/products/lanraplenib.html

$$$$

csChFnd80/04022413422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,788)
2788

>  <Formula> (2,788)
C10H12O2

>  <MolWeight> (2,788)
164.20108

>  <Cat> (2,788)
S3592

>  <Name> (2,788)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (2,788)
Benzenebutyric acid

>  <Target> (2,788)
Autophagy,HDAC

>  <Form> (2,788)
Free Base

>  <CAS> (2,788)
1821-12-1

>  <URL> (2,788)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8838    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    8.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    7.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    9.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    7.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5985    6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    8.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,789)
2789

>  <Formula> (2,789)
C18H21N3O4

>  <MolWeight> (2,789)
343.37704

>  <Cat> (2,789)
S4945

>  <Name> (2,789)
Ethacridine lactate

>  <Synonyms> (2,789)
Acrinol

>  <Target> (2,789)
Anti-infection,PARG

>  <Form> (2,789)
Free Base

>  <CAS> (2,789)
1837-57-6

>  <URL> (2,789)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3612    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    9.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    2.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720   14.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   10.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   14.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6923    6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9606    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0933   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  7 29  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 11 18  1  1  0  0  0
 13 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,790)
2790

>  <Formula> (2,790)
C29H34FN3O5S

>  <MolWeight> (2,790)
555.6607632

>  <Cat> (2,790)
S5195

>  <Name> (2,790)
Rucaparib Camsylate

>  <Synonyms> (2,790)
Rubraca, AG014699 Camsylate, PF01367338 Camsylate

>  <Target> (2,790)
PARP

>  <Form> (2,790)
Camsylate

>  <CAS> (2,790)
1859053-21-6

>  <URL> (2,790)
http://www.selleckchem.com/products/rucaparib-camsylate.html

$$$$

csChFnd80/04022413422D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.9788    4.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    7.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    8.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    9.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   11.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    9.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
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  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,791)
2791

>  <Formula> (2,791)
C20H27N3O8

>  <MolWeight> (2,791)
437.44368

>  <Cat> (2,791)
S6437

>  <Name> (2,791)
Oxolamine Citrate

>  <Synonyms> (2,791)
SKF-9976 citrate, AF-438 citrate

>  <Target> (2,791)
P450 (e.g. CYP17)

>  <Form> (2,791)
Citrate

>  <CAS> (2,791)
1949-20-8

>  <URL> (2,791)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/04022413422D

 28 27  0  0  0  0  0  0  0  0999 V2000
   12.4784    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    8.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0623    9.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2747   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0623    4.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  1  0  0  0
 21  2  1  6  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 22 12  1  1  0  0  0
 24 13  1  6  0  0  0
 13 27  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,792)
2792

>  <Formula> (2,792)
C14H28ClN3O10

>  <MolWeight> (2,792)
433.83922

>  <Cat> (2,792)
S5968

>  <Name> (2,792)
Kasugamycin hydrochloride hydrate

>  <Synonyms> (2,792)
Ksg hydrochloride hydrate

>  <Target> (2,792)
Antibiotics

>  <Form> (2,792)
Hydrochloride hydrate

>  <CAS> (2,792)
200132-83-8

>  <URL> (2,792)
http://www.selleckchem.com/products/kasugamycin-hydrochloride-hydrate.html

$$$$

csChFnd80/04022413422D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    8.2424    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4767    5.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2220    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4172    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,793)
2793

>  <Formula> (2,793)
C19H30N5O10P

>  <MolWeight> (2,793)
519.442761

>  <Cat> (2,793)
S5959

>  <Name> (2,793)
Tenofovir Disoproxil

>  <Synonyms> (2,793)
Bis(POC)-PMPA, GS 4331

>  <Target> (2,793)
HIV,Reverse Transcriptase

>  <Form> (2,793)
Free Base

>  <CAS> (2,793)
201341-05-1

>  <URL> (2,793)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7295    0.0254    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7449    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    4.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4898    0.0141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    2.7348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9089    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,794)
2794

>  <Formula> (2,794)
C12H6NNaO4

>  <MolWeight> (2,794)
251.17011

>  <Cat> (2,794)
S3599

>  <Name> (2,794)
Resazurin sodium

>  <Synonyms> (2,794)
Resazurin sodium salt, Diazoresorcinol sodium

>  <Target> (2,794)
Dyes

>  <Form> (2,794)
Sodium

>  <CAS> (2,794)
62758-13-8

>  <URL> (2,794)
http://www.selleckchem.com/products/resazurin-sodium.html

$$$$

csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    2.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 19  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 20  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,795)
2795

>  <Formula> (2,795)
C12H24O12

>  <MolWeight> (2,795)
360.31176

>  <Cat> (2,795)
S4496

>  <Name> (2,795)
Maltose monohydrate

>  <Synonyms> (2,795)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (2,795)
Others

>  <Form> (2,795)
Monohydrate

>  <CAS> (2,795)
6363-53-7

>  <URL> (2,795)
http://www.selleckchem.com/products/maltose-monohydrate.html

$$$$

csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 20  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,796)
2796

>  <Formula> (2,796)
C12H24O11

>  <MolWeight> (2,796)
344.31236

>  <Cat> (2,796)
S4441

>  <Name> (2,796)
Isomalt

>  <Synonyms> (2,796)
Palatinitol

>  <Target> (2,796)
LDH

>  <Form> (2,796)
Free Base

>  <CAS> (2,796)
64519-82-0

>  <URL> (2,796)
http://www.selleckchem.com/products/isomalt.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,797)
2797

>  <Formula> (2,797)
C4H11N5

>  <MolWeight> (2,797)
129.16364

>  <Cat> (2,797)
S5958

>  <Name> (2,797)
Metformin

>  <Synonyms> (2,797)
1,1-Dimethylbiguanide

>  <Target> (2,797)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (2,797)
Free Base

>  <CAS> (2,797)
657-24-9

>  <URL> (2,797)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/04022413422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    8.4827    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    5.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091    4.2050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.2025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    7.7025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0579    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    8.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    0.0025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,798)
2798

>  <Formula> (2,798)
C19H26I3N3O9

>  <MolWeight> (2,798)
821.13785

>  <Cat> (2,798)
S4531

>  <Name> (2,798)
Iohexol

>  <Synonyms> (2,798)
Omnipaque

>  <Target> (2,798)
Others

>  <Form> (2,798)
Free Base

>  <CAS> (2,798)
66108-95-0

>  <URL> (2,798)
http://www.selleckchem.com/products/iohexol.html

$$$$

csChFnd80/04022413422D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,799)
2799

>  <Formula> (2,799)
C7H16ClNO3

>  <MolWeight> (2,799)
197.65984

>  <Cat> (2,799)
S5922

>  <Name> (2,799)
L-Carnitine hydrochloride

>  <Synonyms> (2,799)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (2,799)
Leukotriene

>  <Form> (2,799)
Hydrochloride

>  <CAS> (2,799)
6645-46-1

>  <URL> (2,799)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/04022413422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.3069    4.4829    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    9.6296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4948    8.2538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0909    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   10.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   11.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3156    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,800)
2800

>  <Formula> (2,800)
C20H32BrNO4

>  <MolWeight> (2,800)
430.37638

>  <Cat> (2,800)
S5777

>  <Name> (2,800)
Ipratropium bromide monohydrate

>  <Synonyms> (2,800)
Atrovent, Sch 1000 monohydrate

>  <Target> (2,800)
AChR

>  <Form> (2,800)
Monohydrate

>  <CAS> (2,800)
66985-17-9

>  <URL> (2,800)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.1503    3.9929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    6.0929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    8.1853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7183    3.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7623    7.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    8.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    8.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4805    5.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851    1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    6.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7623    3.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7381    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    6.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9608    4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420    5.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    4.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7744    4.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7744    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    8.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1154    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1033    3.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    7.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5425    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    9.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3587    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    9.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 36  1  0  0  0  0
 11 36  2  0  0  0  0
 18 12  1  1  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 13  1  1  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 31  1  0  0  0  0
 16 29  1  0  0  0  0
 16 35  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,801)
2801

>  <Formula> (2,801)
C20H20N6O7S4

>  <MolWeight> (2,801)
584.6688

>  <Cat> (2,801)
S5235

>  <Name> (2,801)
Cefodizime

>  <Synonyms> (2,801)
CEF, CDZ

>  <Target> (2,801)
Bacterial

>  <Form> (2,801)
Free Base

>  <CAS> (2,801)
69739-16-8

>  <URL> (2,801)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,802)
2802

>  <Formula> (2,802)
C5H12N2O2

>  <MolWeight> (2,802)
132.16098

>  <Cat> (2,802)
S4857

>  <Name> (2,802)
L-Ornithine

>  <Synonyms> (2,802)
(S)-2,5-Diaminopentanoic acid

>  <Target> (2,802)
Others

>  <Form> (2,802)
Free Base

>  <CAS> (2,802)
70-26-8

>  <URL> (2,802)
http://www.selleckchem.com/products/l-ornithine.html

$$$$

csChFnd80/04022413422D

 42 46  0  0  0  0  0  0  0  0999 V2000
    7.0655    8.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   10.7800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   11.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   13.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   10.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   13.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9941    5.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4306    9.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   10.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    6.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   10.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   12.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8988    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6895    9.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6895   10.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0305    8.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   12.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0183    7.7497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3714    8.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365    9.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896    9.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2761    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775    8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9230    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2639    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    9.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 31  2  0  0  0  0
  8 36  1  0  0  0  0
  9 37  2  0  0  0  0
 18 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 19 11  1  1  0  0  0
 11 24  1  0  0  0  0
 27 12  1  1  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  2  0  0  0  0
 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,803)
2803

>  <Formula> (2,803)
C25H24N8O7S2

>  <MolWeight> (2,803)
612.63746

>  <Cat> (2,803)
S5186

>  <Name> (2,803)
Cefpiramide

>  <Synonyms> (2,803)
Cefpiramide acid, Cefpiramido, Cefpiramidum, WY-44635, SM-1652

>  <Target> (2,803)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,803)
Free Base

>  <CAS> (2,803)
70797-11-4

>  <URL> (2,803)
http://www.selleckchem.com/products/cefpiramide.html

$$$$

csChFnd80/04022413422D

 13 10  0  0  0  0  0  0  0  0999 V2000
    5.3393    2.6124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9144    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.3240    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3663    1.4627    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4268    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2144    2.4249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6393    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,804)
2804

>  <Formula> (2,804)
C2H6Na2O7P2

>  <MolWeight> (2,804)
249.991902

>  <Cat> (2,804)
S5198

>  <Name> (2,804)
Sodium Etidronate

>  <Synonyms> (2,804)
Didronel, EHDP, Etidronic acid

>  <Target> (2,804)
phosphatase

>  <Form> (2,804)
Sodium

>  <CAS> (2,804)
7414-83-7

>  <URL> (2,804)
http://www.selleckchem.com/products/sodium-etidronate.html

$$$$

csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    2.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,805)
2805

>  <Formula> (2,805)
C15H19BrN2O5

>  <MolWeight> (2,805)
387.22576

>  <Cat> (2,805)
S3587

>  <Name> (2,805)
Mebrofenin

>  <Synonyms> (2,805)
SQ 26962

>  <Target> (2,805)
Others

>  <Form> (2,805)
Free Base

>  <CAS> (2,805)
78266-06-5

>  <URL> (2,805)
http://www.selleckchem.com/products/mebrofenin.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.1435    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,806)
2806

>  <Formula> (2,806)
C17H15N3O6

>  <MolWeight> (2,806)
357.3175

>  <Cat> (2,806)
S4842

>  <Name> (2,806)
Balsalazide

>  <Synonyms> (2,806)
Colazal, Giazo

>  <Target> (2,806)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (2,806)
Free Base

>  <CAS> (2,806)
80573-04-2

>  <URL> (2,806)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.2650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    3.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    5.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 33  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 30  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,807)
2807

>  <Formula> (2,807)
C21H16Cl2F4N4O3

>  <MolWeight> (2,807)
519.2763528

>  <Cat> (2,807)
S4947

>  <Name> (2,807)
Regorafenib Hydrochloride

>  <Synonyms> (2,807)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (2,807)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,807)
Hydrochloride

>  <CAS> (2,807)
835621-07-3

>  <URL> (2,807)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/04022413422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,808)
2808

>  <Formula> (2,808)
C22H34O2

>  <MolWeight> (2,808)
330.50416

>  <Cat> (2,808)
S6466

>  <Name> (2,808)
Eicosapentaenoic acid ethyl ester

>  <Synonyms> (2,808)
AMR101, EPA ethyl ester, Ethyl eicosapentaenoate

>  <Target> (2,808)
Fatty Acid Synthase

>  <Form> (2,808)
Free Base

>  <CAS> (2,808)
86227-47-6

>  <URL> (2,808)
http://www.selleckchem.com/products/eicosapentaenoic-acid-ethyl-ester.html

$$$$

csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2999    2.0103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    7.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   15.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   10.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 35  2  0  0  0  0
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 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
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 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
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 34 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,809)
2809

>  <Formula> (2,809)
C25H26N7O8P

>  <MolWeight> (2,809)
583.489801

>  <Cat> (2,809)
S7220

>  <Name> (2,809)
Fostemsavir

>  <Synonyms> (2,809)
BMS-663068, Rukobia

>  <Target> (2,809)
gp120/CD4

>  <Form> (2,809)
Free Base

>  <CAS> (2,809)
864953-29-7

>  <URL> (2,809)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/04022413422D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
2810

>  <Formula> (2,810)
C19H15F3N2O3

>  <MolWeight> (2,810)
376.3292096

>  <Cat> (2,810)
S3380

>  <Name> (2,810)
Tecovirimat

>  <Synonyms> (2,810)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (2,810)
Antiviral

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
869572-92-9

>  <URL> (2,810)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/04022413422D

 51 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,811)
2811

>  <Formula> (2,811)
C35H45N7O8S

>  <MolWeight> (2,811)
723.8389

>  <Cat> (2,811)
S5960

>  <Name> (2,811)
Dabigatran etexilate mesylate

>  <Synonyms> (2,811)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (2,811)
Thrombin

>  <Form> (2,811)
Mesylate

>  <CAS> (2,811)
872728-81-9

>  <URL> (2,811)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/04022413422D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   14.7616    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
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 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
2812

>  <Formula> (2,812)
C24H29ClN2O9

>  <MolWeight> (2,812)
524.94806

>  <Cat> (2,812)
S5966

>  <Name> (2,812)
Amlodipine maleate

>  <Synonyms> (2,812)
Amvaz, UK-48340 maleate

>  <Target> (2,812)
Calcium Channel

>  <Form> (2,812)
Maleate

>  <CAS> (2,812)
88150-47-4

>  <URL> (2,812)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/04022413422D

 40 42  0  0  0  0  0  0  0  0999 V2000
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    2.4006    1.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.7656    7.3281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.6585    6.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6692    7.3661    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0485    1.3523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9546    8.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8396    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 33  2  3  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 39  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
M  CFW  32 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (2,813)
2813

>  <Formula> (2,813)
C28H32Na2O8S2

>  <MolWeight> (2,813)
606.65842

>  <Cat> (2,813)
S3498

>  <Name> (2,813)
Ecamsule.2Na

>  <Synonyms> (2,813)
N/A

>  <Target> (2,813)
Others

>  <Form> (2,813)
Free Base

>  <CAS> (2,813)
90458-75-6

>  <URL> (2,813)
http://www.selleckchem.com/products/ecamsule-2na.html

$$$$

csChFnd80/04022413422D

 48 43  0  0  0  0  0  0  0  0999 V2000
   17.0439    1.3953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3579    0.0212    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.7561    1.3650    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.8970    7.6474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0439    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   17.0481    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8356    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (2,814)
2814

>  <Formula> (2,814)
C23H36FN6Na2O15P

>  <MolWeight> (2,814)
732.5148442

>  <Cat> (2,814)
S4944

>  <Name> (2,814)
Fostamatinib disodium hexahydrate

>  <Synonyms> (2,814)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (2,814)
Syk

>  <Form> (2,814)
Disodium hexahydrate

>  <CAS> (2,814)
914295-16-2

>  <URL> (2,814)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/04022413422D

 41 43  0  0  0  0  0  0  0  0999 V2000
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   10.9911    8.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
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 22 31  1  0  0  0  0
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 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,815)
2815

>  <Formula> (2,815)
C28H25ClF3N7O2

>  <MolWeight> (2,815)
583.9920096

>  <Cat> (2,815)
S4895

>  <Name> (2,815)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (2,815)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (2,815)
AMPK,Autophagy,Bcr-Abl

>  <Form> (2,815)
Hydrochloride monohydrate

>  <CAS> (2,815)
923288-90-8

>  <URL> (2,815)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,816)
2816

>  <Formula> (2,816)
C50H78N4O14

>  <MolWeight> (2,816)
959.17272

>  <Cat> (2,816)
S4433

>  <Name> (2,816)
Eliglustat hemitartrate

>  <Synonyms> (2,816)
Genz-112638, Eliglustat tartrate, Cerdelga

>  <Target> (2,816)
Glucosylceramide Synthase

>  <Form> (2,816)
Hemitartrate

>  <CAS> (2,816)
928659-70-5

>  <URL> (2,816)
http://www.selleckchem.com/products/eliglustat-hemitartrate.html

$$$$

csChFnd80/04022413422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,817)
2817

>  <Formula> (2,817)
C17H19ClFN3O3

>  <MolWeight> (2,817)
367.8024632

>  <Cat> (2,817)
S5008

>  <Name> (2,817)
Ciprofloxacin hydrochloride

>  <Synonyms> (2,817)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (2,817)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Topoisomerase

>  <Form> (2,817)
Hydrochloride

>  <CAS> (2,817)
93107-08-5

>  <URL> (2,817)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/04022413422D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    8.7954   10.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  2  0  0  0  0
  5 17  2  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,818)
2818

>  <Formula> (2,818)
C28H31ClN2O3

>  <MolWeight> (2,818)
479.01034

>  <Cat> (2,818)
S3593

>  <Name> (2,818)
Rhodamine 6G

>  <Synonyms> (2,818)
R6G, Basic Red 1, Rhodamine 590

>  <Target> (2,818)
Dyes,Mitochondrial Metabolism

>  <Form> (2,818)
Free Base

>  <CAS> (2,818)
989-38-8

>  <URL> (2,818)
http://www.selleckchem.com/products/rhodamine-6g.html

$$$$

csChFnd80/04022413422D

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291292  1  0  0  0  0
292293  1  0  0  0  0
292294  2  0  0  0  0
A  295
xH2O
M  END
>  <Mol_ID> (2,819)
2819

>  <Formula> (2,819)
C183H295N55O53RS2

>  <MolWeight> (2,819)
4177.7671

>  <Cat> (2,819)
P1033

>  <Name> (2,819)
Teriparatide Acetate

>  <Synonyms> (2,819)
H-Ser-Val-Ser-Glu-Ile-Gln-Leu-Met-His-Asn-Leu-Gly-Lys-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp-Val-His-Asn-Phe-OH

>  <Target> (2,819)
5-alpha Reductase

>  <Form> (2,819)
Free Base

>  <CAS> (2,819)
52232-67-4

>  <URL> (2,819)
http://www.selleckchem.com/peptide/teriparatide-acetate.html

$$$$

csChFnd80/04022413422D

 72 75  0  0  0  0  0  0  0  0999 V2000
   12.4771    8.1276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    9.4844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5730    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6300    2.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2461    7.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1550   12.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0979   12.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3158    4.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2708    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2014    5.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0590    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8839    8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1656   11.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4587   11.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4478   13.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8734    9.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3264    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4372   14.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5117   10.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302    9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7941   13.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0756   15.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5056   11.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2237   10.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8616   11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7875   14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0694   16.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4254   16.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  2 48  1  0  0  0  0
  3 31  2  0  0  0  0
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  5 38  2  0  0  0  0
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  7 45  2  0  0  0  0
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 34 15  1  6  0  0  0
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 26 61  1  0  0  0  0
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 27 31  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 33 32  1  6  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
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 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  1  0  0  0
 46 56  1  0  0  0  0
 47 54  1  0  0  0  0
 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 55  1  6  0  0  0
 51 58  1  0  0  0  0
 53 57  1  0  0  0  0
 53 59  1  1  0  0  0
 54 61  1  0  0  0  0
 55 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
 62 65  2  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  2  0  0  0  0
 65 70  1  0  0  0  0
 66 71  2  0  0  0  0
 67 69  2  0  0  0  0
 68 69  1  0  0  0  0
 70 72  2  0  0  0  0
 71 72  1  0  0  0  0
M  END
>  <Mol_ID> (2,820)
2820

>  <Formula> (2,820)
C46H65N13O11S2

>  <MolWeight> (2,820)
1040.2188

>  <Cat> (2,820)
P1047

>  <Name> (2,820)
Felypressin Acetate

>  <Synonyms> (2,820)
H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2

>  <Target> (2,820)
5-alpha Reductase

>  <Form> (2,820)
Free Base

>  <CAS> (2,820)
56-59-7

>  <URL> (2,820)
http://www.selleckchem.com/peptide/felypressin-acetate.html

$$$$

csChFnd80/04022413422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,821)
2821

>  <Formula> (2,821)
C13H15Cl2N3

>  <MolWeight> (2,821)
284.1843

>  <Cat> (2,821)
S0717

>  <Name> (2,821)
Varenicline (CP 526555) dihydrochloride

>  <Synonyms> (2,821)
Chantix, Champix,CP 526555 dihydrochloride

>  <Target> (2,821)
AChR

>  <Form> (2,821)
Dihydrochloride

>  <CAS> (2,821)
866823-63-4

>  <URL> (2,821)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,822)
2822

>  <Formula> (2,822)
C5H10N2O7P2

>  <MolWeight> (2,822)
272.089622

>  <Cat> (2,822)
S1314

>  <Name> (2,822)
Zoledronic acid (ZOL 446)

>  <Synonyms> (2,822)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (2,822)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (2,822)
Free Base

>  <CAS> (2,822)
118072-93-8

>  <URL> (2,822)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,823)
2823

>  <Formula> (2,823)
C13H17NO

>  <MolWeight> (2,823)
203.28018

>  <Cat> (2,823)
S1711

>  <Name> (2,823)
Crotamiton

>  <Synonyms> (2,823)
N/A

>  <Target> (2,823)
Others

>  <Form> (2,823)
Free Base

>  <CAS> (2,823)
483-63-6

>  <URL> (2,823)
http://www.selleckchem.com/products/Crotamiton.html

$$$$

csChFnd80/04022413422D

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 33 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,824)
2824

>  <Formula> (2,824)
C43H47N2NaO6S2

>  <MolWeight> (2,824)
774.96285

>  <Cat> (2,824)
S1924

>  <Name> (2,824)
Indocyanine green

>  <Synonyms> (2,824)
Cardiogreen

>  <Target> (2,824)
Others

>  <Form> (2,824)
Free Base

>  <CAS> (2,824)
3599-32-4

>  <URL> (2,824)
http://www.selleckchem.com/products/Indocyanine-green(Cardiogreen).html

$$$$

csChFnd80/04022413422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,825)
2825

>  <Formula> (2,825)
C18H20N2O2S

>  <MolWeight> (2,825)
328.4286

>  <Cat> (2,825)
S1997

>  <Name> (2,825)
Liranaftate

>  <Synonyms> (2,825)
M-732,Piritetrate

>  <Target> (2,825)
Fungal

>  <Form> (2,825)
Free Base

>  <CAS> (2,825)
88678-31-3

>  <URL> (2,825)
http://www.selleckchem.com/products/liranaftate.html

$$$$

csChFnd80/04022413422D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,826)
2826

>  <Formula> (2,826)
C21H28O2

>  <MolWeight> (2,826)
312.44582

>  <Cat> (2,826)
S4097

>  <Name> (2,826)
Dydrogesterone

>  <Synonyms> (2,826)
NSC 92336

>  <Target> (2,826)
Estrogen/progestogen Receptor

>  <Form> (2,826)
Free Base

>  <CAS> (2,826)
152-62-5

>  <URL> (2,826)
http://www.selleckchem.com/products/dydrogesterone.html

$$$$

csChFnd80/04022413422D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    8.4883    4.2110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2759    4.9110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7006    4.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    4.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1271    4.9095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3444    4.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3444    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1251    2.0962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9106    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    6.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    2.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    4.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300    0.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    5.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 13 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  1  0  0  0
 16 27  1  6  0  0  0
 18 28  1  6  0  0  0
  2 29  1  6  0  0  0
 19 30  1  1  0  0  0
 17 31  1  1  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END
>  <Mol_ID> (2,827)
2827

>  <Formula> (2,827)
C18H37N5O10

>  <MolWeight> (2,827)
483.51388

>  <Cat> (2,827)
S4383

>  <Name> (2,827)
Bekanamycin

>  <Synonyms> (2,827)
Kanamycin B

>  <Target> (2,827)
Others

>  <Form> (2,827)
Free Base

>  <CAS> (2,827)
4696-76-8

>  <URL> (2,827)
http://www.selleckchem.com/products/bekanamycin.html

$$$$

csChFnd80/04022413422D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2700   10.8200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4270    7.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599    6.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    5.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0229    6.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0176    7.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   10.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   10.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   10.7274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0575    8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816    7.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9129    8.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817   10.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   10.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9082   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1178   10.7549    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6874   12.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    8.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    5.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    5.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   10.7989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,828)
2828

>  <Formula> (2,828)
C18H16N8Na2O7S3

>  <MolWeight> (2,828)
598.54358

>  <Cat> (2,828)
S5644

>  <Name> (2,828)
Ceftriaxone Sodium

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
Antibiotics,Bacterial

>  <Form> (2,828)
Sodium

>  <CAS> (2,828)
74578-69-1

>  <URL> (2,828)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,829)
2829

>  <Formula> (2,829)
C18H31NO4

>  <MolWeight> (2,829)
325.44304

>  <Cat> (2,829)
S5942

>  <Name> (2,829)
Bisoprolol

>  <Synonyms> (2,829)
N/A

>  <Target> (2,829)
Adrenergic Receptor

>  <Form> (2,829)
Free Base

>  <CAS> (2,829)
66722-44-9

>  <URL> (2,829)
http://www.selleckchem.com/products/bisoprolol.html

$$$$

csChFnd80/04022413422D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,830)
2830

>  <Formula> (2,830)
C20H27N

>  <MolWeight> (2,830)
281.43508

>  <Cat> (2,830)
S5945

>  <Name> (2,830)
Alverine

>  <Synonyms> (2,830)
N/A

>  <Target> (2,830)
Others

>  <Form> (2,830)
Free Base

>  <CAS> (2,830)
150-59-4

>  <URL> (2,830)
http://www.selleckchem.com/products/alverine.html

$$$$

csChFnd80/04022413422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,831)
2831

>  <Formula> (2,831)
C20H23N

>  <MolWeight> (2,831)
277.40332

>  <Cat> (2,831)
S5947

>  <Name> (2,831)
Amitriptyline

>  <Synonyms> (2,831)
MK-230, N-750, Ro41575

>  <Target> (2,831)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (2,831)
Free Base

>  <CAS> (2,831)
50-48-6

>  <URL> (2,831)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/04022413422D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4462    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,832)
2832

>  <Formula> (2,832)
C5H4N4

>  <MolWeight> (2,832)
120.11206

>  <Cat> (2,832)
S6359

>  <Name> (2,832)
Purine

>  <Synonyms> (2,832)
N/A

>  <Target> (2,832)
DNA/RNA Synthesis

>  <Form> (2,832)
Free Base

>  <CAS> (2,832)
120-73-0

>  <URL> (2,832)
https://www.selleckchem.com/products/purine.html

$$$$

csChFnd80/04022413422D

 16 12  0  0  0  0  0  0  0  0999 V2000
    0.3585    0.0389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.8728    2.8389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1198    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8576    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3700    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3576    5.2248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,833)
2833

>  <Formula> (2,833)
C6H5Na3O7

>  <MolWeight> (2,833)
258.06901

>  <Cat> (2,833)
S9489

>  <Name> (2,833)
Sodium citrate

>  <Synonyms> (2,833)
N/A

>  <Target> (2,833)
Others

>  <Form> (2,833)
Free Base

>  <CAS> (2,833)
68-04-2

>  <URL> (2,833)
N/A

$$$$

csChFnd80/04022413422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.0369    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    3.0667    3.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    6.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    9.9296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1237    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8086    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    3.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    0.7130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8475    8.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    7.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1659    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    3.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086    9.2600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5962    5.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212    9.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 17  1  0  0  0  0
  7 12  1  0  0  0  0
  3 28  1  0  0  0  0
 24 27  1  0  0  0  0
 26  9  1  0  0  0  0
 18  6  1  0  0  0  0
 25 16  1  0  0  0  0
  5 15  1  0  0  0  0
 10  4  1  0  0  0  0
 22 15  2  0  0  0  0
 10  3  1  0  0  0  0
 27 21  1  0  0  0  0
 13 28  1  0  0  0  0
 10 16  1  0  0  0  0
 24  8  1  0  0  0  0
 14 20  1  0  0  0  0
 24 25  1  0  0  0  0
 23 18  1  0  0  0  0
 13  6  1  0  0  0  0
 23 21  1  0  0  0  0
 29 26  1  0  0  0  0
  8 26  1  0  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 12  2  0  0  0  0
  4 15  1  0  0  0  0
  2 20  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,834)
2834

>  <Formula> (2,834)
C17H29GdN4O7

>  <MolWeight> (2,834)
558.68476

>  <Cat> (2,834)
E0006

>  <Name> (2,834)
Gadoteridol

>  <Synonyms> (2,834)
ProHance, SQ-32692, Gd-HP-DO3A

>  <Target> (2,834)
Others

>  <Form> (2,834)
Free Base

>  <CAS> (2,834)
120066-54-8

>  <URL> (2,834)
http://www.selleckchem.com/products/gadoteridol.html

$$$$

csChFnd80/04022413422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2964    4.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963    1.1713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859    0.3426    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5295    2.9037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1251    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    5.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675    0.4044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    2.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5056    8.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8485    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6877    5.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740    6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    6.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    7.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    8.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    5.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    8.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    6.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271    3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2990    6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    8.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    6.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017   10.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200    7.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7121   10.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9304    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   10.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 32  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,835)
2835

>  <Formula> (2,835)
C27H31N2NaO6S2

>  <MolWeight> (2,835)
566.66461

>  <Cat> (2,835)
E0007

>  <Name> (2,835)
Isosulfan Blue

>  <Synonyms> (2,835)
Lymphazurin dye

>  <Target> (2,835)
Dyes

>  <Form> (2,835)
Free Base

>  <CAS> (2,835)
68238-36-8

>  <URL> (2,835)
http://www.selleckchem.com/products/isosulfan-blue.html

$$$$

csChFnd80/04022413422D

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.1247   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 18  1  0  0  0  0
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 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,836)
2836

>  <Formula> (2,836)
C24H44O6

>  <MolWeight> (2,836)
428.60256

>  <Cat> (2,836)
E0018

>  <Name> (2,836)
Triheptanoin

>  <Synonyms> (2,836)
IND106011, UX007, Glycerol trienanthate

>  <Target> (2,836)
Others

>  <Form> (2,836)
Free Base

>  <CAS> (2,836)
620-67-7

>  <URL> (2,836)
http://www.selleckchem.com/products/triheptanoin.html

$$$$

csChFnd80/04022413422D

 26 25  0  0  0  0  0  0  0  0999 V2000
   13.3675    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 14 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,837)
2837

>  <Formula> (2,837)
C19H30ClNO5

>  <MolWeight> (2,837)
387.8982

>  <Cat> (2,837)
E0019

>  <Name> (2,837)
Dipivefrin Hydrochloride

>  <Synonyms> (2,837)
Dipivefrine,  Propine, Pivalephrine

>  <Target> (2,837)
Others

>  <Form> (2,837)
Hydrochloride

>  <CAS> (2,837)
64019-93-8

>  <URL> (2,837)
http://www.selleckchem.com/products/dipivefrin-hydrochloride.html

$$$$

csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378    9.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    6.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4164    6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9585   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254    8.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1659    9.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7883    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4973    8.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8692    9.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9096   10.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  2  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
2838

>  <Formula> (2,838)
C26H38N2O9

>  <MolWeight> (2,838)
522.58792

>  <Cat> (2,838)
S0993

>  <Name> (2,838)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
SGLT

>  <Form> (2,838)
Free Base

>  <CAS> (2,838)
442201-24-3

>  <URL> (2,838)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/04022413422D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.9114    0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3454    0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820    2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    2.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8542    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3454    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
2839

>  <Formula> (2,839)
C21H26N2O5

>  <MolWeight> (2,839)
386.44154

>  <Cat> (2,839)
S4485

>  <Name> (2,839)
Olodaterol (BI 1744)

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
Adrenergic Receptor

>  <Form> (2,839)
Free Base

>  <CAS> (2,839)
868049-49-4

>  <URL> (2,839)
http://www.selleckchem.com/products/olodaterol-bi-1744-.html

$$$$

csChFnd80/04022413422D

 29 26  0  0  0  0  0  0  0  0999 V2000
    5.0734    7.1118    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   11.6745    7.0389    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3843    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0373    5.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    5.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0879    3.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,840)
2840

>  <Formula> (2,840)
C14H16K2O11S2

>  <MolWeight> (2,840)
502.59684

>  <Cat> (2,840)
S5799

>  <Name> (2,840)
Potassium guaiacolsulfonate hemihydrate

>  <Synonyms> (2,840)
Potassium Hydroxymethoxybenzenesulfonate, Sulfogaiacol

>  <Target> (2,840)
Others

>  <Form> (2,840)
Hemihydrate

>  <CAS> (2,840)
78247-49-1

>  <URL> (2,840)
http://www.selleckchem.com/products/potassium-guaiacolsulfonate-hemihydrate.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.7014    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    2.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,841)
2841

>  <Formula> (2,841)
C13H18O2

>  <MolWeight> (2,841)
206.28082

>  <Cat> (2,841)
S5899

>  <Name> (2,841)
(R)-(-)-Ibuprofen

>  <Synonyms> (2,841)
(R)-Ibuprofen

>  <Target> (2,841)
NF-¦ÊB

>  <Form> (2,841)
Free Base

>  <CAS> (2,841)
51146-57-7

>  <URL> (2,841)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/04022413422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.3100    6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    4.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    2.2373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    4.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980    1.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  6  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,842)
2842

>  <Formula> (2,842)
C18H24O2

>  <MolWeight> (2,842)
272.38196

>  <Cat> (2,842)
S5910

>  <Name> (2,842)
Alpha-Estradiol

>  <Synonyms> (2,842)
¦Á-Estradiol, 17alpha-Estradiol, Alfatradiol, Epiestradiol, Epiestrol, Alora, 17 ¦Á-E2

>  <Target> (2,842)
Estrogen/progestogen Receptor

>  <Form> (2,842)
Free Base

>  <CAS> (2,842)
57-91-0

>  <URL> (2,842)
http://www.selleckchem.com/products/alpha-estradiol.html

$$$$

csChFnd80/04022413422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5126    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,843)
2843

>  <Formula> (2,843)
C5H11NO2S

>  <MolWeight> (2,843)
149.21134

>  <Cat> (2,843)
S5962

>  <Name> (2,843)
DL-Penicillamine

>  <Synonyms> (2,843)
DL-beta-Mercaptovaline, 3,3-Dimethyl-DL-cysteine, 3-Sulfanylvaline, Cuprimine, Depen, DL-PenA

>  <Target> (2,843)
Others

>  <Form> (2,843)
Free Base

>  <CAS> (2,843)
52-66-4

>  <URL> (2,843)
http://www.selleckchem.com/products/dl-penicillamine.html

$$$$

csChFnd80/04022413422D

 39 41  0  0  0  0  0  0  0  0999 V2000
   12.0958    2.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    4.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025    4.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    6.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7178    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6809    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5145    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    8.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    9.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1340    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782   10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3483    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1420    4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   11.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5628    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3565    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   12.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5669    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   13.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 28  2  0  0  0  0
 22 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,844)
2844

>  <Formula> (2,844)
C33H38O6

>  <MolWeight> (2,844)
530.65122

>  <Cat> (2,844)
S6981

>  <Name> (2,844)
Glycerol phenylbutyrate

>  <Synonyms> (2,844)
GT4P, HPN-100M, Ravicti

>  <Target> (2,844)
Sigma Receptor

>  <Form> (2,844)
Free Base

>  <CAS> (2,844)
611168-24-2

>  <URL> (2,844)
http://www.selleckchem.com/products/glycerol-phenylbutyrate.html

$$$$

csChFnd80/04022413422D

 16 19  0  0  0  0  0  0  0  0999 V2000
    9.3311    2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    2.6698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0214    3.9162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,845)
2845

>  <Formula> (2,845)
C13H13N3

>  <MolWeight> (2,845)
211.26242

>  <Cat> (2,845)
S6985

>  <Name> (2,845)
Varenicline

>  <Synonyms> (2,845)
Chantix, Champix,CP 526555

>  <Target> (2,845)
AChR

>  <Form> (2,845)
Free Base

>  <CAS> (2,845)
249296-44-4

>  <URL> (2,845)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/04022413422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.4031    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.5818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,846)
2846

>  <Formula> (2,846)
FeH2O4S

>  <MolWeight> (2,846)
153.92348

>  <Cat> (2,846)
S6987

>  <Name> (2,846)
Iron Dextran

>  <Synonyms> (2,846)
Fero Gradumet, Conferon, Fe dextran, INFeD

>  <Target> (2,846)
Others

>  <Form> (2,846)
Free Base

>  <CAS> (2,846)
9004-66-4

>  <URL> (2,846)
http://www.selleckchem.com/products/iron-dextran.html

$$$$

csChFnd80/04022413422D

  5  3  0  0  0  0  0  0  0  0999 V2000
    4.0069    0.0486    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,847)
2847

>  <Formula> (2,847)
C2H3NaO2

>  <MolWeight> (2,847)
82.03379

>  <Cat> (2,847)
S6991

>  <Name> (2,847)
Sodium Acetate

>  <Synonyms> (2,847)
N/A

>  <Target> (2,847)
Others

>  <Form> (2,847)
Free Base

>  <CAS> (2,847)
127-09-3

>  <URL> (2,847)
N/A

$$$$

csChFnd80/04022413422D

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.7907    0.0141    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (2,848)
2848

>  <Formula> (2,848)
CaCl2

>  <MolWeight> (2,848)
110.984

>  <Cat> (2,848)
S6992

>  <Name> (2,848)
Calcium chloride

>  <Synonyms> (2,848)
N/A

>  <Target> (2,848)
Others

>  <Form> (2,848)
Free Base

>  <CAS> (2,848)
10043-52-4

>  <URL> (2,848)
N/A

$$$$

csChFnd80/04022413422D

 16 14  0  0  0  0  0  0  0  0999 V2000
    6.3024    7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    6.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    8.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    4.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    6.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    6.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
2849

>  <Formula> (2,849)
C11H22ClNO3

>  <MolWeight> (2,849)
251.75028

>  <Cat> (2,849)
E0160

>  <Name> (2,849)
Hexaminolevulinate hydrochloride

>  <Synonyms> (2,849)
5-Aminolevulinic acid hexyl ester hydrochloride

>  <Target> (2,849)
Others

>  <Form> (2,849)
Hydrochloride

>  <CAS> (2,849)
140898-91-5

>  <URL> (2,849)
http://www.selleckchem.com/products/hexaminolevulinate-hydrochloride.html

$$$$

csChFnd80/04022413422D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.1162    6.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162    5.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273    4.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273    3.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5383    5.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9088    3.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977    5.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162    2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    2.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322    4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977    2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977    6.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    3.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5873    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    5.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    1.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273    1.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    6.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    2.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  1  0  0  0
 16 35  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,850)
2850

>  <Formula> (2,850)
C21H18F3N3NaO5

>  <MolWeight> (2,850)
472.3696996

>  <Cat> (2,850)
E0161

>  <Name> (2,850)
Bictegravir Sodium

>  <Synonyms> (2,850)
GS-9883 Sodium

>  <Target> (2,850)
Integrase

>  <Form> (2,850)
Sodium

>  <CAS> (2,850)
1807988-02-8

>  <URL> (2,850)
http://www.selleckchem.com/products/bictegravir-sodium.html

$$$$

csChFnd80/04022413422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7572    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    5.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    6.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    6.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,851)
2851

>  <Formula> (2,851)
C8H14N2O4S

>  <MolWeight> (2,851)
234.27276

>  <Cat> (2,851)
E0165

>  <Name> (2,851)
Phenelzine sulfate

>  <Synonyms> (2,851)
N/A

>  <Target> (2,851)
MAO

>  <Form> (2,851)
Sulfate

>  <CAS> (2,851)
156-51-4

>  <URL> (2,851)
http://www.selleckchem.com/products/phenelzine-sulfate.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.9979    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    2.1019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5899    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    6.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    5.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    5.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7830    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    7.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    5.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.2580    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  6  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,852)
2852

>  <Formula> (2,852)
C10H12N4NaO5S

>  <MolWeight> (2,852)
323.28085

>  <Cat> (2,852)
E0167

>  <Name> (2,852)
Tazobactam Sodium

>  <Synonyms> (2,852)
Tazobactam acid Sodium, Tazobactamum Sodium

>  <Target> (2,852)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (2,852)
Sodium

>  <CAS> (2,852)
89785-84-2

>  <URL> (2,852)
http://www.selleckchem.com/products/tazobactam-sodium.html

$$$$

csChFnd80/04022413422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.1843    2.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0940    2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1843    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5045    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0940    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    4.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0234    4.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3827    3.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8328    4.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8328    1.4441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4518    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    4.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732    7.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    7.9328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4493    8.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    9.2647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3824    6.5479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1843    1.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    3.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0149    6.5479    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.9441    9.3238    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  1  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,853)
2853

>  <Formula> (2,853)
C22H28FNa2O8P

>  <MolWeight> (2,853)
516.4046242

>  <Cat> (2,853)
E0174

>  <Name> (2,853)
Betamethasone sodium phosphate

>  <Synonyms> (2,853)
Betamethasone 21-Phosphate Disodium Salt

>  <Target> (2,853)
Immunology & Inflammation related

>  <Form> (2,853)
Sodium phosphate

>  <CAS> (2,853)
151-73-5

>  <URL> (2,853)
http://www.selleckchem.com/products/betamethasone-sodium-phosphate.html

$$$$

csChFnd80/04022413422D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    7.2210    2.9887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9556    5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    5.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    2.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5725    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    5.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    4.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261    2.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0199    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    6.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8689    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    8.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    3.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014    9.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   10.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2298    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   12.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590   14.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   13.4344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2640    1.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    3.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   12.2761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  1  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,854)
2854

>  <Formula> (2,854)
C25H33NaO8

>  <MolWeight> (2,854)
484.51449

>  <Cat> (2,854)
E0177

>  <Name> (2,854)
Hydrocortisone sodium succinate

>  <Synonyms> (2,854)
Hydrocortisone 21-hemisuccinate sodium salt

>  <Target> (2,854)
Glucocorticoid Receptor,Interleukins

>  <Form> (2,854)
Sodium succinate

>  <CAS> (2,854)
125-04-2

>  <URL> (2,854)
http://www.selleckchem.com/products/hydrocortisone-sodium-succinate.html

$$$$

csChFnd80/04022413422D

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.6968    1.3737    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7877    0.7438    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (2,855)
2855

>  <Formula> (2,855)
Cl2Mg

>  <MolWeight> (2,855)
95.211

>  <Cat> (2,855)
E0183

>  <Name> (2,855)
Magnesium chloride

>  <Synonyms> (2,855)
N/A

>  <Target> (2,855)
Others

>  <Form> (2,855)
Free Base

>  <CAS> (2,855)
7786-30-3

>  <URL> (2,855)
http://www.selleckchem.com/products/magnesium-chloride.html

$$$$

csChFnd80/04022413422D

 43 43  0  0  0  0  0  0  0  0999 V2000
   13.1659   12.6003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    5.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    6.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    8.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7409    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5907   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
A   43
E
M  END
>  <Mol_ID> (2,856)
2856

>  <Formula> (2,856)
C32H36ClNO8R

>  <MolWeight> (2,856)
598.08314

>  <Cat> (2,856)
E0361

>  <Name> (2,856)
Enclomiphene Citrate

>  <Synonyms> (2,856)
N/A

>  <Target> (2,856)
Estrogen/progestogen Receptor

>  <Form> (2,856)
Citrate

>  <CAS> (2,856)
7599-79-3

>  <URL> (2,856)
http://www.selleckchem.com/products/enclomiphene-citrate.html

$$$$

csChFnd80/04022413422D

 58 48  0  0  0  0  0  0  0  0999 V2000
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   11.1286    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5529    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 28  1  0  0  0  0
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 25 30  1  0  0  0  0
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 20 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  2  0  0  0  0
 33 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
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 51 56  1  0  0  0  0
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M  END
>  <Mol_ID> (2,857)
2857

>  <Formula> (2,857)
C24H32Fe3N3O28

>  <MolWeight> (2,857)
978.04918

>  <Cat> (2,857)
E0375

>  <Name> (2,857)
Ammonium ferric citrate

>  <Synonyms> (2,857)
Ferric ammonium citrate, Ammonium iron(III) citrate, Iron ammonium citrate, FerriSeltz

>  <Target> (2,857)
Ferroptosis

>  <Form> (2,857)
Citrate

>  <CAS> (2,857)
1185-57-5

>  <URL> (2,857)
http://www.selleckchem.com/products/ammonium-ferric-citrate.html

$$$$

csChFnd80/04022413422D

 78 82  0  0  0  0  0  0  0  0999 V2000
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    6.6432    5.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048   13.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   17.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8810   19.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 53  1  0  0  0  0
 51 68  1  6  0  0  0
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 56 58  1  0  0  0  0
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M  END
>  <Mol_ID> (2,858)
2858

>  <Formula> (2,858)
C49H68N18O9S2

>  <MolWeight> (2,858)
1117.30942

>  <Cat> (2,858)
E1002

>  <Name> (2,858)
Setmelanotide (RM-493)

>  <Synonyms> (2,858)
BIM-22493, CAM 4072

>  <Target> (2,858)
Melanocortin Receptor

>  <Form> (2,858)
Free Base

>  <CAS> (2,858)
920014-72-8

>  <URL> (2,858)
http://www.selleckchem.com/products/setmelanotide-rm-493.html

$$$$

csChFnd80/04022413422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2 12  1  1  0  0  0
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M  END
>  <Mol_ID> (2,859)
2859

>  <Formula> (2,859)
C10H21NO4

>  <MolWeight> (2,859)
219.27804

>  <Cat> (2,859)
E1029

>  <Name> (2,859)
Miglustat

>  <Synonyms> (2,859)
Zavesca, N©\butyldeoxynojirimycin, OGT 918

>  <Target> (2,859)
Transferase

>  <Form> (2,859)
Free Base

>  <CAS> (2,859)
72599-27-0

>  <URL> (2,859)
http://www.selleckchem.com/products/miglustat.html

$$$$

csChFnd80/04022413422D

  1  0  0  0  0  0  0  0  0  0999 V2000
  236.7750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,860)
2860

>  <Formula> (2,860)
R

>  <Cat> (2,860)
P1092

>  <Name> (2,860)
Abaloparatide (BA058)

>  <Synonyms> (2,860)
BIM-44058, ITM-058

>  <Target> (2,860)
Parathyroid Hormone Receptor

>  <Form> (2,860)
Free Base

>  <CAS> (2,860)
247062-33-5 (acetate)

>  <URL> (2,860)
http://www.selleckchem.com/products/abaloparatide-ba058.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,861)
2861

>  <Formula> (2,861)
C25H45N5O13

>  <MolWeight> (2,861)
623.6505

>  <Cat> (2,861)
P1104

>  <Name> (2,861)
Glatiramer acetate

>  <Synonyms> (2,861)
N/A

>  <Target> (2,861)
Immunology & Inflammation related

>  <Form> (2,861)
Acetate

>  <CAS> (2,861)
147245-92-9

>  <URL> (2,861)
http://www.selleckchem.com/products/glatiramer-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,862)
2862

>  <Formula> (2,862)
C18H22N2

>  <MolWeight> (2,862)
266.38068

>  <Cat> (2,862)
S0897

>  <Name> (2,862)
Cyclizine

>  <Synonyms> (2,862)
N/A

>  <Target> (2,862)
Histamine Receptor

>  <Form> (2,862)
Free Base

>  <CAS> (2,862)
82-92-8

>  <URL> (2,862)
http://www.selleckchem.com/products/cyclizine.html

$$$$

csChFnd80/04022413422D

 33 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,863)
2863

>  <Formula> (2,863)
C27H34I2N4

>  <MolWeight> (2,863)
668.3946

>  <Cat> (2,863)
S6874

>  <Name> (2,863)
Propidium Iodide

>  <Synonyms> (2,863)
PI

>  <Target> (2,863)
Dyes

>  <Form> (2,863)
Free Base

>  <CAS> (2,863)
25535-16-4

>  <URL> (2,863)
http://www.selleckchem.com/products/propidium-iodide.html

$$$$

csChFnd80/04022413422D

 49 53  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,864)
2864

>  <Formula> (2,864)
C38H50N6O5

>  <MolWeight> (2,864)
670.8408

>  <Cat> (2,864)
S9625

>  <Name> (2,864)
Saquinavir (Ro 31-8959)

>  <Synonyms> (2,864)
Ro 31-8959,SAQ

>  <Target> (2,864)
HIV Protease

>  <Form> (2,864)
Free Base

>  <CAS> (2,864)
127779-20-8

>  <URL> (2,864)
http://www.selleckchem.com/products/saquinavir.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6280    4.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    6.4013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  6  9  1  6  0  0  0
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M  END
>  <Mol_ID> (2,865)
2865

>  <Formula> (2,865)
C6H14ClN5

>  <MolWeight> (2,865)
191.66186

>  <Cat> (2,865)
S9925

>  <Name> (2,865)
Imeglimin (EMD 387008) Hydrochloride

>  <Synonyms> (2,865)
PXL 008 Hydrochloride, RVT-1501 Hydrochloride, IMEG Hydrochloride

>  <Target> (2,865)
Others

>  <Form> (2,865)
Hydrochloride

>  <CAS> (2,865)
775351-61-6

>  <URL> (2,865)
http://www.selleckchem.com/products/imeglimin-emd-387008-hydrochloride.html

$$$$

csChFnd80/04022413422D

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,866)
2866

>  <Formula> (2,866)
C50H73N15O11

>  <MolWeight> (2,866)
1060.20852

>  <Cat> (2,866)
E0037

>  <Name> (2,866)
Bradykinin

>  <Synonyms> (2,866)
N/A

>  <Target> (2,866)
Others

>  <Form> (2,866)
Free Base

>  <CAS> (2,866)
58-82-2

>  <URL> (2,866)
http://www.selleckchem.com/products/bradykinin.html

$$$$

csChFnd80/04022413422D

 77 84  0  0  0  0  0  0  0  0999 V2000
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 48 62  1  0  0  0  0
 49 63  1  0  0  0  0
 50 55  1  0  0  0  0
 51 57  1  0  0  0  0
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 54 61  1  0  0  0  0
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 70 77  1  6  0  0  0
M  END
>  <Mol_ID> (2,867)
2867

>  <Formula> (2,867)
C42H70O35

>  <MolWeight> (2,867)
1134.9842

>  <Cat> (2,867)
E0046

>  <Name> (2,867)
¦Â-Cyclodextrin

>  <Synonyms> (2,867)
¦Â-CD, Beta-Cyclodextrin

>  <Target> (2,867)
Others

>  <Form> (2,867)
Free Base

>  <CAS> (2,867)
7585-39-9

>  <URL> (2,867)
http://www.selleckchem.com/products/beta-cyclodextrin.html

$$$$

csChFnd80/04022413422D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.8301    8.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    9.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1580    5.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 30  2  0  0  0  0
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 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,868)
2868

>  <Formula> (2,868)
C24H19F2N3O4S

>  <MolWeight> (2,868)
483.4871664

>  <Cat> (2,868)
E0110

>  <Name> (2,868)
Baloxavir

>  <Synonyms> (2,868)
Baloxavir acid, S-033447

>  <Target> (2,868)
Antiviral

>  <Form> (2,868)
Free Base

>  <CAS> (2,868)
1985605-59-1

>  <URL> (2,868)
http://www.selleckchem.com/products/baloxavir.html

$$$$

csChFnd80/04022413422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4047    7.6678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078    3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2155    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  1  0  0  0
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 15  3  1  1  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,869)
2869

>  <Formula> (2,869)
C20H32ClNO4

>  <MolWeight> (2,869)
385.92538

>  <Cat> (2,869)
E0144

>  <Name> (2,869)
Vernakalant (RSD1235) Hydrochloride

>  <Synonyms> (2,869)
MK-6621

>  <Target> (2,869)
Potassium Channel,Sodium Channel

>  <Form> (2,869)
Hydrochloride

>  <CAS> (2,869)
748810-28-8

>  <URL> (2,869)
http://www.selleckchem.com/products/vernakalant-rsd1235-hydrochloride.html

$$$$

csChFnd80/04022413422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,870)
2870

>  <Formula> (2,870)
C12H20O2

>  <MolWeight> (2,870)
196.286

>  <Cat> (2,870)
E0148

>  <Name> (2,870)
Linalyl Acetate

>  <Synonyms> (2,870)
Bergamiol, Bergamol, Linalool acetate

>  <Target> (2,870)
Immunology & Inflammation related

>  <Form> (2,870)
Free Base

>  <CAS> (2,870)
115-95-7

>  <URL> (2,870)
http://www.selleckchem.com/products/linalyl-acetate.html

$$$$

csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9944    2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    1.3270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.4470    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8796    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,871)
2871

>  <Formula> (2,871)
C9H14N4O3

>  <MolWeight> (2,871)
226.23246

>  <Cat> (2,871)
E0149

>  <Name> (2,871)
Papain

>  <Synonyms> (2,871)
papaya proteinase I

>  <Target> (2,871)
Others

>  <Form> (2,871)
Free Base

>  <CAS> (2,871)
9001-73-4

>  <URL> (2,871)
http://www.selleckchem.com/products/papain.html

$$$$

csChFnd80/04022413422D

  2  0  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (2,872)
2872

>  <Formula> (2,872)
ClLi

>  <MolWeight> (2,872)
42.394

>  <Cat> (2,872)
E0153

>  <Name> (2,872)
Lithium Chloride

>  <Synonyms> (2,872)
LiCl

>  <Target> (2,872)
Antiviral

>  <Form> (2,872)
Free Base

>  <CAS> (2,872)
7447-41-8

>  <URL> (2,872)
http://www.selleckchem.com/products/lithium-chloride.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,873)
2873

>  <Formula> (2,873)
C26H44NNaO7S

>  <MolWeight> (2,873)
537.68483

>  <Cat> (2,873)
E0154

>  <Name> (2,873)
Taurocholic acid sodium salt

>  <Synonyms> (2,873)
Sodium Taurocholate, TANa

>  <Target> (2,873)
Others

>  <Form> (2,873)
Sodium salt

>  <CAS> (2,873)
145-42-6

>  <URL> (2,873)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt.html

$$$$

csChFnd80/04022413422D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,874)
2874

>  <Formula> (2,874)
C2H5NS

>  <MolWeight> (2,874)
75.1328

>  <Cat> (2,874)
E0156

>  <Name> (2,874)
Thioacetamide

>  <Synonyms> (2,874)
TAA

>  <Target> (2,874)
Others

>  <Form> (2,874)
Free Base

>  <CAS> (2,874)
62-55-5

>  <URL> (2,874)
http://www.selleckchem.com/products/thioacetamide.html

$$$$

csChFnd80/04022413422D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,875)
2875

>  <Formula> (2,875)
C29H29F3N8O

>  <MolWeight> (2,875)
562.5887696

>  <Cat> (2,875)
S9973

>  <Name> (2,875)
Flumatinib (HH-GV-678)

>  <Synonyms> (2,875)
HH-GV678

>  <Target> (2,875)
Bcr-Abl,c-Kit,PDGFR

>  <Form> (2,875)
free base

>  <CAS> (2,875)
895519-90-1

>  <URL> (2,875)
http://www.selleckchem.com/products/flumatinib-hh-gv-678.html

$$$$

csChFnd80/04022413422D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,876)
2876

>  <Formula> (2,876)
C15H20Cl2N2O3

>  <MolWeight> (2,876)
347.2369

>  <Cat> (2,876)
E0125

>  <Name> (2,876)
Raclopride

>  <Target> (2,876)
Dopamine Receptor

>  <Form> (2,876)
free base

>  <CAS> (2,876)
84225-95-6

>  <URL> (2,876)
http://www.selleckchem.com/products/raclopride.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,877)
2877

>  <Formula> (2,877)
C12H24O12

>  <MolWeight> (2,877)
360.31176

>  <Cat> (2,877)
E0190

>  <Name> (2,877)
Invert sugar

>  <Synonyms> (2,877)
N/A

>  <Target> (2,877)
Others

>  <Form> (2,877)
free base

>  <CAS> (2,877)
8013-17-0

>  <URL> (2,877)
http://www.selleckchem.com/products/invert-sugar.html

$$$$

csChFnd80/04022413422D

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  8  9  2  0  0  0  0
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  7  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18 25  1  6  0  0  0
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  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,878)
2878

>  <Formula> (2,878)
C31H52O3

>  <MolWeight> (2,878)
472.74278

>  <Cat> (2,878)
E0191

>  <Name> (2,878)
DL-¦Á-tocopherol acetate

>  <Synonyms> (2,878)
DL-Alpha-tocopherol acetate, Vitamin E acetate

>  <Target> (2,878)
Others

>  <Form> (2,878)
free base

>  <CAS> (2,878)
52225-20-4

>  <URL> (2,878)
http://www.selleckchem.com/products/dl-alpha-tocopherol-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,879)
2879

>  <Formula> (2,879)
C32H34Cl2O9

>  <MolWeight> (2,879)
633.51296

>  <Cat> (2,879)
E0193

>  <Name> (2,879)
Mometasone Furoate Hydrate

>  <Synonyms> (2,879)
SCH 32088 hydrate

>  <Target> (2,879)
Immunology & Inflammation related

>  <Form> (2,879)
Monohydrate

>  <CAS> (2,879)
141646-00-6

>  <URL> (2,879)
http://www.selleckchem.com/products/mometasone-furoate-hydrate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,880)
2880

>  <Formula> (2,880)
C6H12O5

>  <MolWeight> (2,880)
164.15648

>  <Cat> (2,880)
E0245

>  <Name> (2,880)
Rhamnose

>  <Synonyms> (2,880)
L-Rhamnose

>  <Target> (2,880)
Others

>  <Form> (2,880)
free base

>  <CAS> (2,880)
3615-41-6

>  <URL> (2,880)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,881)
2881

>  <Formula> (2,881)
C11H15Cl2N5

>  <MolWeight> (2,881)
288.1763

>  <Cat> (2,881)
S0320

>  <Name> (2,881)
Cycloguanil hydrochloride

>  <Target> (2,881)
Anti-infection

>  <Form> (2,881)
hydrochloride

>  <CAS> (2,881)
152-53-4

>  <URL> (2,881)
http://www.selleckchem.com/products/cycloguanil-hydrochloride.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,882)
2882

>  <Formula> (2,882)
C23H28N2O4

>  <MolWeight> (2,882)
396.47942

>  <Cat> (2,882)
S0846

>  <Name> (2,882)
Euquinine

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
Anti-infection

>  <Form> (2,882)
free base

>  <CAS> (2,882)
83-75-0

>  <URL> (2,882)
http://www.selleckchem.com/products/euquinine.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,883)
2883

>  <Formula> (2,883)
C16H16ClNO3

>  <MolWeight> (2,883)
305.75614

>  <Cat> (2,883)
S2089

>  <Name> (2,883)
Fenoldopam

>  <Synonyms> (2,883)
SKF 82526

>  <Target> (2,883)
Dopamine Receptor

>  <Form> (2,883)
free base

>  <CAS> (2,883)
67227-56-9

>  <URL> (2,883)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/04022413422D

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A   45
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A   47
Z
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Z
M  END
>  <Mol_ID> (2,884)
2884

>  <Formula> (2,884)
C41H77NO2R4

>  <MolWeight> (2,884)
616.05558

>  <Cat> (2,884)
S3561

>  <Name> (2,884)
DLinDMA

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
Others

>  <Form> (2,884)
free base

>  <CAS> (2,884)
871258-12-7

>  <URL> (2,884)
http://www.selleckchem.com/products/dlindma.html

$$$$

csChFnd80/04022413422D

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 33 36  1  0  0  0  0
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 37 38  2  0  0  0  0
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 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,885)
2885

>  <Formula> (2,885)
C32H38N2O8

>  <MolWeight> (2,885)
578.65272

>  <Cat> (2,885)
S3562

>  <Name> (2,885)
Deserpidine

>  <Synonyms> (2,885)
Harmonyl

>  <Target> (2,885)
ACE

>  <Form> (2,885)
free base

>  <CAS> (2,885)
131-01-1

>  <URL> (2,885)
http://www.selleckchem.com/products/deserpidine.html

$$$$

csChFnd80/04022413422D

 39 40  0  0  0  0  0  0  0  0999 V2000
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   35.1185    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3165    9.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6859    9.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3400    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1276    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1276    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3400    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2779    6.2999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   24.9779    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5779    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6406    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 25  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,886)
2886

>  <Formula> (2,886)
C26H39Cl2N5O5S

>  <MolWeight> (2,886)
604.58936

>  <Cat> (2,886)
S5894

>  <Name> (2,886)
Mirodenafil Dihydrochloride

>  <Synonyms> (2,886)
SK-3530 dihydrochloride

>  <Target> (2,886)
PDE

>  <Form> (2,886)
Dihydrochloride

>  <CAS> (2,886)
862189-96-6

>  <URL> (2,886)
http://www.selleckchem.com/products/mirodenafil-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 30  2  0  0  0  0
 10 32  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  2  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,887)
2887

>  <Formula> (2,887)
C23H26ClN7O3

>  <MolWeight> (2,887)
483.95064

>  <Cat> (2,887)
E0423

>  <Name> (2,887)
(R)-Avanafil

>  <Synonyms> (2,887)
N/A

>  <Target> (2,887)
PDE

>  <Form> (2,887)
free base

>  <CAS> (2,887)
1638497-26-3

>  <URL> (2,887)
http://www.selleckchem.com/products/r-avanafil.html

$$$$

csChFnd80/04022413422D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  4 12  1  0  0  0  0
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 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 10 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,888)
2888

>  <Formula> (2,888)
C12H11I3N2O4

>  <MolWeight> (2,888)
627.94015

>  <Cat> (2,888)
E0502

>  <Name> (2,888)
Metrizoic acid

>  <Synonyms> (2,888)
Metrizoate

>  <Target> (2,888)
Others

>  <Form> (2,888)
free base

>  <CAS> (2,888)
1949-45-7

>  <URL> (2,888)
http://www.selleckchem.com/products/metrizoic-acid.html

$$$$

csChFnd80/04022413422D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 28  5  1  6  0  0  0
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 26 30  2  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,889)
2889

>  <Formula> (2,889)
C19H28N4O6S2

>  <MolWeight> (2,889)
472.57882

>  <Cat> (2,889)
E0515

>  <Name> (2,889)
Cefatrizine

>  <Target> (2,889)
Bacterial

>  <Form> (2,889)
free base

>  <CAS> (2,889)
51627-14-6

>  <URL> (2,889)
http://www.selleckchem.com/products/cefatrizine.html

$$$$

csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,890)
2890

>  <Formula> (2,890)
C23H31NO3

>  <MolWeight> (2,890)
369.49714

>  <Cat> (2,890)
E0527

>  <Name> (2,890)
Norgestimate

>  <Target> (2,890)
Estrogen/progestogen Receptor

>  <Form> (2,890)
free base

>  <CAS> (2,890)
35189-28-7

>  <URL> (2,890)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/04022413422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 10  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
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  3 16  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,891)
2891

>  <Formula> (2,891)
C17H20F6N2O3

>  <MolWeight> (2,891)
414.3427192

>  <Cat> (2,891)
E0528

>  <Name> (2,891)
Flecainide

>  <Target> (2,891)
Others

>  <Form> (2,891)
free base

>  <CAS> (2,891)
54143-55-4

>  <URL> (2,891)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,892)
2892

>  <Formula> (2,892)
C17H27NO4

>  <MolWeight> (2,892)
309.40058

>  <Cat> (2,892)
E0529

>  <Name> (2,892)
Metipranolol

>  <Synonyms> (2,892)
Betamann

>  <Target> (2,892)
Adrenergic Receptor

>  <Form> (2,892)
free base

>  <CAS> (2,892)
22664-55-7

>  <URL> (2,892)
http://www.selleckchem.com/products/metipranolol.html

$$$$

csChFnd80/04022413422D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,893)
2893

>  <Formula> (2,893)
C27H36O8

>  <MolWeight> (2,893)
488.56994

>  <Cat> (2,893)
E0530

>  <Name> (2,893)
Prednicarbate

>  <Synonyms> (2,893)
Dermatop

>  <Target> (2,893)
Others

>  <Form> (2,893)
free base

>  <CAS> (2,893)
73771-04-7

>  <URL> (2,893)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/04022413422D

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  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,894)
2894

>  <Formula> (2,894)
C2H6O3S

>  <MolWeight> (2,894)
110.13224

>  <Cat> (2,894)
E0609

>  <Name> (2,894)
Methyl methanesulfonate

>  <Synonyms> (2,894)
MMS

>  <Target> (2,894)
DNA alkylator

>  <Form> (2,894)
free base

>  <CAS> (2,894)
66-27-3

>  <URL> (2,894)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/04022413422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,895)
2895

>  <Formula> (2,895)
C10H16

>  <MolWeight> (2,895)
136.23404

>  <Cat> (2,895)
E0650

>  <Name> (2,895)
¦Ã-Terpinene

>  <Synonyms> (2,895)
¦Ã-TPN

>  <Target> (2,895)
Antioxidant

>  <Form> (2,895)
free base

>  <CAS> (2,895)
99-85-4

>  <URL> (2,895)
http://www.selleckchem.com/products/gamma-terpinen.html

$$$$

csChFnd80/04022413422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.0810   13.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.5875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   14.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   12.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    5.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6235    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   12.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   11.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   12.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   14.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 27  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
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  5 20  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,896)
2896

>  <Formula> (2,896)
C22H21F3N2O4S

>  <MolWeight> (2,896)
466.4733496

>  <Cat> (2,896)
E0704

>  <Name> (2,896)
Esaxerenone (CS-3150)

>  <Target> (2,896)
Mineralocorticoid Receptor

>  <Form> (2,896)
free base

>  <CAS> (2,896)
1632006-28-0

>  <URL> (2,896)
http://www.selleckchem.com/products/esaxerenone.html

$$$$

csChFnd80/04022413422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    7.1328    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   12.0257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   13.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608   10.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   13.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    9.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1864    8.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7936    8.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1537   10.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
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  2 30  1  0  0  0  0
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 18 23  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
A   34
.
M  END
>  <Mol_ID> (2,897)
2897

>  <Formula> (2,897)
C19H24FN5O7RS

>  <MolWeight> (2,897)
485.4865632

>  <Cat> (2,897)
E0706

>  <Name> (2,897)
Gemifloxacin mesylate

>  <Synonyms> (2,897)
SB265805 mesylate; LB20304 mesylate

>  <Target> (2,897)
Antibiotics

>  <Form> (2,897)
Mesylate

>  <CAS> (2,897)
210353-53-0

>  <URL> (2,897)
http://www.selleckchem.com/products/gemifloxacin-mesylate.html

$$$$

csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.4209    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464    6.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    7.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691    5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    7.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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 12  6  1  1  0  0  0
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 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,898)
2898

>  <Formula> (2,898)
C23H30O4

>  <MolWeight> (2,898)
370.4819

>  <Cat> (2,898)
E0707

>  <Name> (2,898)
Nomegestrol Acetate

>  <Target> (2,898)
Estrogen/progestogen Receptor

>  <Form> (2,898)
free base

>  <CAS> (2,898)
58652-20-3

>  <URL> (2,898)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/04022413422D

 42 44  0  0  0  0  0  0  0  0999 V2000
   15.7615    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  2  0  0  0  0
A   42
.
M  END
>  <Mol_ID> (2,899)
2899

>  <Formula> (2,899)
C29H34N6O4RS2

>  <MolWeight> (2,899)
594.74806

>  <Cat> (2,899)
E0814

>  <Name> (2,899)
Masitinib mesylate

>  <Synonyms> (2,899)
AB-1010 mesylate

>  <Target> (2,899)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (2,899)
Mesylate

>  <CAS> (2,899)
1048007-93-7

>  <URL> (2,899)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

csChFnd80/04022413422D

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A  239
 .
M  END
>  <Mol_ID> (2,900)
2900

>  <Formula> (2,900)
C86H103Cl3N10O34P2R

>  <MolWeight> (2,900)
1989.091142

>  <Cat> (2,900)
E0816

>  <Name> (2,900)
Oritavancin Diphosphate

>  <Synonyms> (2,900)
N/A

>  <Target> (2,900)
Bacterial

>  <Form> (2,900)
Diphosphate

>  <CAS> (2,900)
192564-14-0

>  <URL> (2,900)
http://www.selleckchem.com/products/oritavancin-diphosphate.html

$$$$

csChFnd80/04022413422D

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A   39
.
M  END
>  <Mol_ID> (2,901)
2901

>  <Formula> (2,901)
C26H31ClN2O8RS

>  <MolWeight> (2,901)
567.05094

>  <Cat> (2,901)
E0826

>  <Name> (2,901)
Levamlodipine Besylate

>  <Target> (2,901)
Calcium Channel

>  <Form> (2,901)
Besylate

>  <CAS> (2,901)
150566-71-5

>  <URL> (2,901)
http://www.selleckchem.com/products/levamlodipine-besylate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,902)
2902

>  <Formula> (2,902)
C23H30O4

>  <MolWeight> (2,902)
370.4819

>  <Cat> (2,902)
E0937

>  <Name> (2,902)
Segesterone acetate

>  <Synonyms> (2,902)
Nestoron, ST-1435

>  <Target> (2,902)
Estrogen/progestogen Receptor

>  <Form> (2,902)
free base

>  <CAS> (2,902)
7759-35-5

>  <URL> (2,902)
http://www.selleckchem.com/products/segesterone.html

$$$$

csChFnd80/04022413422D

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Insulin Degludec

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IGF-1R

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free base

>  <CAS> (2,903)
844439-96-9

>  <URL> (2,903)
http://www.selleckchem.com/products/insulin-degludec.html

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2904

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C8H9NO5S

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231.22576

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p-Nitrobenzyl mesylate

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Others

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free base

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39628-94-9

>  <URL> (2,904)
http://www.selleckchem.com/products/p-nitrobenzyl-mesylate.html

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csChFnd80/04022413422D

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2905

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E2356

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Tandospirone

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SM-3997

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5-HT Receptor

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free base

>  <CAS> (2,905)
87760-53-0

>  <URL> (2,905)
http://www.selleckchem.com/products/tandospirone.html

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csChFnd80/04022413422D

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>  <Formula> (2,906)
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>  <MolWeight> (2,906)
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E2358

>  <Name> (2,906)
Azosemide

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NKCC

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free base

>  <CAS> (2,906)
27589-33-9

>  <URL> (2,906)
http://www.selleckchem.com/products/azosemide.html

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    8.7063    7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  1  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 37 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,907)
2907

>  <Formula> (2,907)
C27H29NO11

>  <MolWeight> (2,907)
543.51926

>  <Cat> (2,907)
E2516

>  <Name> (2,907)
Doxorubicin

>  <Synonyms> (2,907)
Adriamycin,Hydroxydaunorubicin

>  <Target> (2,907)
Topoisomerase

>  <Form> (2,907)
free base

>  <CAS> (2,907)
23214-92-8

>  <URL> (2,907)
http://www.selleckchem.com/products/doxorubicin.html

$$$$

csChFnd80/04022413422D

 19 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,908)
2908

>  <Formula> (2,908)
C13H27ClN2O3

>  <MolWeight> (2,908)
294.81808

>  <Cat> (2,908)
E2634

>  <Name> (2,908)
H-Leu-Leu-OMe Hydrochloride

>  <Synonyms> (2,908)
H-LEU-LEU-OME HCL

>  <Target> (2,908)
Immunology & Inflammation related

>  <Form> (2,908)
hydrochloride

>  <CAS> (2,908)
6491-83-4

>  <URL> (2,908)
http://www.selleckchem.com/products/h-leu-leu-ome-hydrochloride.html

$$$$

csChFnd80/04022413422D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1054    8.7410    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0385    6.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0487    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110    9.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633    9.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4080    6.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   10.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533    8.3787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
  8 28  1  1  0  0  0
  2 29  1  6  0  0  0
  6 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,909)
2909

>  <Formula> (2,909)
C24H39NaO4

>  <MolWeight> (2,909)
414.55383

>  <Cat> (2,909)
E2683

>  <Name> (2,909)
Ursodeoxycholic acid sodium

>  <Target> (2,909)
Others

>  <Form> (2,909)
Sodium salt

>  <CAS> (2,909)
2898-95-5

>  <URL> (2,909)
http://www.selleckchem.com/products/ursodeoxycholic-acid-sodium.html

$$$$

csChFnd80/04022413422D

 21 17  0  0  0  0  0  0  0  0999 V2000
    7.5380    5.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    2.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    8.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0303    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,910)
2910

>  <Formula> (2,910)
C12H20Cl4N4O

>  <MolWeight> (2,910)
378.1254

>  <Cat> (2,910)
E2690

>  <Name> (2,910)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (2,910)
DAB

>  <Target> (2,910)
Dyes

>  <Form> (2,910)
Tetrahydrochloride Monohydride

>  <CAS> (2,910)
868272-85-9

>  <URL> (2,910)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/04022413422D

 74 74  0  0  0  0  0  0  0  0999 V2000
   12.6350   18.4078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   19.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   18.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   25.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   17.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   10.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   12.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6971   12.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847   17.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   16.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   22.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226    7.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5469   12.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   20.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   21.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   17.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   23.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2723   12.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   12.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3603   14.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6977   22.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303   21.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335   20.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   19.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   18.4078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7842   23.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1158   23.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   19.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068   25.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   24.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   16.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   14.9077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382   25.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   25.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   14.1233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0598   12.8077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8474   19.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   12.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7853   14.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023   14.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   12.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   18.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   12.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8242   15.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   10.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847   14.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0598   17.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847   12.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   24.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235   15.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6971   14.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   14.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2723   16.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   74
.
M  END
>  <Mol_ID> (2,911)
2911

>  <Formula> (2,911)
C47H73N11O14RS

>  <MolWeight> (2,911)
1048.21282

>  <Cat> (2,911)
P1008

>  <Name> (2,911)
Carbetocin Acetate

>  <Target> (2,911)
Oxytocin receptor

>  <Form> (2,911)
Acetate

>  <CAS> (2,911)
37025-55-1

>  <URL> (2,911)
http://www.selleckchem.com/peptide/carbetocin-acetate.html

$$$$

csChFnd80/04022413422D

 79 81  0  0  0  0  0  0  0  0999 V2000
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A   79
.
M  END
>  <Mol_ID> (2,912)
2912

>  <Formula> (2,912)
C52H72N14O12R

>  <MolWeight> (2,912)
1085.21468

>  <Cat> (2,912)
P1108

>  <Name> (2,912)
Bremelanotide Acetate

>  <Synonyms> (2,912)
PT141 Acetate

>  <Target> (2,912)
Melanocortin Receptor

>  <Form> (2,912)
Acetate

>  <CAS> (2,912)
1607799-13-2

>  <URL> (2,912)
http://www.selleckchem.com/products/bremelanotide-acetate.html

$$$$

csChFnd80/04022413422D

 73 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,913)
2913

>  <Formula> (2,913)
C38H74ClN21O10S2

>  <MolWeight> (2,913)
1084.71186

>  <Cat> (2,913)
P1110

>  <Name> (2,913)
Etelcalcetide?HCl

>  <Synonyms> (2,913)
AMG 416

>  <Target> (2,913)
CaSR

>  <Form> (2,913)
hydrochloride

>  <CAS> (2,913)
1334237-71-6

>  <URL> (2,913)
http://www.selleckchem.com/products/etelcalcetide-hcl.html

$$$$

csChFnd80/04022413422D

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>  <Name> (2,914)
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>  <Target> (2,914)
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free base

>  <CAS> (2,914)
1544300-84-6

>  <URL> (2,914)
http://www.selleckchem.com/products/dasiglucagon.html

$$$$

csChFnd80/04022413422D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    7.6550    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6550    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2922    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2922    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2922    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7171    4.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2922    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7171    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9296    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3543    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1419    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5668    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
2915

>  <Formula> (2,915)
C29H36N6O6S

>  <MolWeight> (2,915)
596.69774

>  <Cat> (2,915)
P1135

>  <Name> (2,915)
Gastrin Tetrapeptide

>  <Synonyms> (2,915)
Cholecystokinin tetrapeptide, tetragastrin, CCK-4

>  <Target> (2,915)
CCK receptor

>  <Form> (2,915)
Diacetate

>  <CAS> (2,915)
1947-37-1

>  <URL> (2,915)
http://www.selleckchem.com/products/gastrin-tetrapeptide.html

$$$$

csChFnd80/04022413422D

 96102  0  0  0  0  0  0  0  0999 V2000
   10.3794   20.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6068   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794   22.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9474   20.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181   19.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   23.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   23.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   22.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8181   17.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0626   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,916)
2916

>  <Formula> (2,916)
C60H123N15O21

>  <MolWeight> (2,916)
1390.70652

>  <Cat> (2,916)
S6289

>  <Name> (2,916)
Gentamicin

>  <Target> (2,916)
Antiviral

>  <Form> (2,916)
free base

>  <CAS> (2,916)
1403-66-3

>  <URL> (2,916)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/04022413422D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3855    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    0.6992    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.1122    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3253    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
2917

>  <Formula> (2,917)
C8H18N3O8P

>  <MolWeight> (2,917)
315.217581

>  <Cat> (2,917)
E0510

>  <Name> (2,917)
Cidofovir hydrate

>  <Target> (2,917)
DNA/RNA Synthesis

>  <Form> (2,917)
Dihydride

>  <CAS> (2,917)
149394-66-1

>  <URL> (2,917)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$
>  <Mol_ID> (2,918)
2918

>  <Cat> (2,918)
E0525

>  <Name> (2,918)
Colistin

>  <Synonyms> (2,918)
Polymyxin E

>  <Target> (2,918)
Anti-infection

>  <Form> (2,918)
free base

>  <CAS> (2,918)
1066-17-7

>  <URL> (2,918)
http://www.selleckchem.com/products/colistimethate.html

$$$$

csChFnd80/04022413422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,919)
2919

>  <Formula> (2,919)
C9H18O

>  <MolWeight> (2,919)
142.23862

>  <Cat> (2,919)
E0532

>  <Name> (2,919)
Menotropin

>  <Synonyms> (2,919)
Human Menopausal Gonadotrophin

>  <Target> (2,919)
Estrogen/progestogen Receptor

>  <Form> (2,919)
free base

>  <CAS> (2,919)
61489-71-2

>  <URL> (2,919)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/04022413422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,920)
2920

>  <Formula> (2,920)
C6H13NO5

>  <MolWeight> (2,920)
179.17112

>  <Cat> (2,920)
E2638

>  <Name> (2,920)
Tricine

>  <Synonyms> (2,920)
N-[Tris(hydroxymethyl)methyl]glycine

>  <Target> (2,920)
Others

>  <Form> (2,920)
free base

>  <CAS> (2,920)
5704-04-1

>  <URL> (2,920)
http://www.selleckchem.com/products/tricine.html

$$$$
>  <Mol_ID> (2,921)
2921

>  <Cat> (2,921)
E0524

>  <Name> (2,921)
Spinosad

>  <Target> (2,921)
AChR,Anti-infection

>  <Form> (2,921)
free base

>  <CAS> (2,921)
168316-95-8

>  <URL> (2,921)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/04022413422D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  3 21  2  0  0  0  0
  8 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,922)
2922

>  <Formula> (2,922)
C19H14F2N6O

>  <MolWeight> (2,922)
380.3508664

>  <Cat> (2,922)
S7048

>  <Name> (2,922)
Talazoparib (BMN 673)

>  <Synonyms> (2,922)
LT-673

>  <Target> (2,922)
PARP

>  <Form> (2,922)
free base

>  <CAS> (2,922)
1207456-01-6

>  <URL> (2,922)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/04022413422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    6.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9896    8.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    8.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1359    5.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    9.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    9.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4211    9.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1211   10.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4734   11.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357   12.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1880   12.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   12.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5357   13.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   10.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211    8.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    5.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 12 20  1  6  0  0  0
 13 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  6  0  0  0
 19 31  1  6  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,923)
2923

>  <Formula> (2,923)
C27H44O2

>  <MolWeight> (2,923)
400.63706

>  <Cat> (2,923)
S1469

>  <Name> (2,923)
Calcifediol

>  <Synonyms> (2,923)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (2,923)
Vitamin

>  <Form> (2,923)
free base

>  <CAS> (2,923)
19356-17-3

>  <URL> (2,923)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/04022413422D

 70 78  0  0  0  0  0  0  0  0999 V2000
   26.6732    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5068    8.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,924)
2924

>  <Formula> (2,924)
C47H74O19

>  <MolWeight> (2,924)
943.07906

>  <Cat> (2,924)
E0680

>  <Name> (2,924)
Deslanoside

>  <Synonyms> (2,924)
Desacetyllanatoside C

>  <Target> (2,924)
ATPase

>  <Form> (2,924)
free base

>  <CAS> (2,924)
17598-65-1

>  <URL> (2,924)
http://www.selleckchem.com/products/deslanoside.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,925)
2925

>  <Formula> (2,925)
C22H27ClFN7O4S

>  <MolWeight> (2,925)
540.0106832

>  <Cat> (2,925)
S7108

>  <Name> (2,925)
Encorafenib (LGX818)

>  <Synonyms> (2,925)
N/A

>  <Target> (2,925)
Raf

>  <Form> (2,925)
free base

>  <CAS> (2,925)
1269440-17-6

>  <URL> (2,925)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,926)
2926

>  <Formula> (2,926)
C17H19F3N6O

>  <MolWeight> (2,926)
380.3675696

>  <Cat> (2,926)
S8162

>  <Name> (2,926)
Upadacitinib (ABT-494)

>  <Synonyms> (2,926)
N/A

>  <Target> (2,926)
JAK

>  <Form> (2,926)
free base

>  <CAS> (2,926)
1310726-60-3

>  <URL> (2,926)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,927)
2927

>  <Formula> (2,927)
C26H27FN10

>  <MolWeight> (2,927)
498.5579832

>  <Cat> (2,927)
S8553

>  <Name> (2,927)
Avapritinib (BLU-285)

>  <Synonyms> (2,927)
N/A

>  <Target> (2,927)
c-Kit,PDGFR

>  <Form> (2,927)
free base

>  <CAS> (2,927)
1703793-34-3

>  <URL> (2,927)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,928)
2928

>  <Formula> (2,928)
C27H42N2O5S

>  <MolWeight> (2,928)
506.69778

>  <Cat> (2,928)
S7930

>  <Name> (2,928)
Ixabepilone (BMS-247550)

>  <Synonyms> (2,928)
Azaepothilone B, BMS-247550, Ixempra, Aza-epothilone B

>  <Target> (2,928)
Microtubule Associated

>  <Form> (2,928)
Free base

>  <CAS> (2,928)
219989-84-1

>  <URL> (2,928)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,929)
2929

>  <Formula> (2,929)
C35H30N4O4

>  <MolWeight> (2,929)
570.6371

>  <Cat> (2,929)
S8064

>  <Name> (2,929)
Midostaurin (PKC412)

>  <Synonyms> (2,929)
CGP 41251

>  <Target> (2,929)
PKC

>  <Form> (2,929)
Free base

>  <CAS> (2,929)
120685-11-2

>  <URL> (2,929)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

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    2.4250    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,930)
2930

>  <Formula> (2,930)
C21H36N4O8

>  <MolWeight> (2,930)
472.53254

>  <Cat> (2,930)
S0861

>  <Name> (2,930)
Laninamivir Octanoate

>  <Synonyms> (2,930)
CS-8958, R-118958, Inavir, LANI

>  <Target> (2,930)
Influenza Virus,Neuraminidase

>  <Form> (2,930)
Free base

>  <CAS> (2,930)
203120-46-1

>  <URL> (2,930)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/04022413422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4422    2.4249    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7422    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,931)
2931

>  <Formula> (2,931)
C7H15Cl2N2O2P

>  <MolWeight> (2,931)
261.085961

>  <Cat> (2,931)
S1217

>  <Name> (2,931)
Cyclophosphamide

>  <Synonyms> (2,931)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (2,931)
DNA/RNA Synthesis

>  <Form> (2,931)
Free base

>  <CAS> (2,931)
50-18-0

>  <URL> (2,931)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/04022413422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.5899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0041    7.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    8.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8229    9.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    9.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665   10.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041    6.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    5.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
 10 17  1  6  0  0  0
  9 18  1  6  0  0  0
  8 19  1  1  0  0  0
 14 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,932)
2932

>  <Formula> (2,932)
C22H22O8

>  <MolWeight> (2,932)
414.40528

>  <Cat> (2,932)
S2345

>  <Name> (2,932)
Podophyllotoxin (Podofilox)

>  <Synonyms> (2,932)
Condylox,Podofilox

>  <Target> (2,932)
5-alpha Reductase

>  <Form> (2,932)
Free base

>  <CAS> (2,932)
518-28-5

>  <URL> (2,932)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/04022413422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   11.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,933)
2933

>  <Formula> (2,933)
C24H36N4O6S2

>  <MolWeight> (2,933)
540.69584

>  <Cat> (2,933)
S3020

>  <Name> (2,933)
Romidepsin

>  <Synonyms> (2,933)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (2,933)
Apoptosis related,HDAC

>  <Form> (2,933)
Free base

>  <CAS> (2,933)
128517-07-7

>  <URL> (2,933)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/04022413422D

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2464    2.7986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2464    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4564    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6665    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7027    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 30  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 38 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
M  END
>  <Mol_ID> (2,934)
2934

>  <Formula> (2,934)
C35H44I6N6O15

>  <MolWeight> (2,934)
1550.18188

>  <Cat> (2,934)
S5218

>  <Name> (2,934)
Iodixanol

>  <Synonyms> (2,934)
N/A

>  <Target> (2,934)
Others

>  <Form> (2,934)
Free base

>  <CAS> (2,934)
92339-11-2

>  <URL> (2,934)
http://www.selleckchem.com/products/iodixanol.html

$$$$

csChFnd80/04022413422D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7144    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,935)
2935

>  <Formula> (2,935)
C21H27Na2O8P

>  <MolWeight> (2,935)
484.387581

>  <Cat> (2,935)
S5961

>  <Name> (2,935)
Prednisolone disodium phosphate

>  <Synonyms> (2,935)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (2,935)
Anti-infection

>  <Form> (2,935)
Phosphate

>  <CAS> (2,935)
125-02-0

>  <URL> (2,935)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/04022413422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.1667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    2.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    8.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    8.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6290    3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,936)
2936

>  <Formula> (2,936)
C17H15Cl3N4

>  <MolWeight> (2,936)
381.6868

>  <Cat> (2,936)
S6594

>  <Name> (2,936)
Liarozole dihydrochloride

>  <Target> (2,936)
P450 (e.g. CYP17)

>  <Form> (2,936)
Dihydrochloride

>  <CAS> (2,936)
1883548-96-6

>  <URL> (2,936)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/04022413422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.4315    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    1.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,937)
2937

>  <Formula> (2,937)
C6H10O4

>  <MolWeight> (2,937)
146.1412

>  <Cat> (2,937)
S6984

>  <Name> (2,937)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (2,937)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (2,937)
DNA alkylator

>  <Form> (2,937)
Free base

>  <CAS> (2,937)
23261-20-3

>  <URL> (2,937)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/04022413422D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2048   13.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   12.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048   13.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   14.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   14.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048   13.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   12.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5591   12.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5591   14.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   14.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6918   12.1440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   13.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8148   14.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   12.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   13.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,938)
2938

>  <Formula> (2,938)
C27H32FN9O2

>  <MolWeight> (2,938)
533.6004832

>  <Cat> (2,938)
S8716

>  <Name> (2,938)
Pralsetinib (BLU-667)

>  <Synonyms> (2,938)
CS 3009, Gavreto

>  <Target> (2,938)
c-RET

>  <Form> (2,938)
Free base

>  <CAS> (2,938)
2097132-94-8

>  <URL> (2,938)
http://www.selleckchem.com/products/blu-667.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,939)
2939

>  <Formula> (2,939)
C30H30F2N6O3

>  <MolWeight> (2,939)
560.5944064

>  <Cat> (2,939)
S8830

>  <Name> (2,939)
Sotorasib (AMG510)

>  <Synonyms> (2,939)
N/A

>  <Target> (2,939)
Ras

>  <Form> (2,939)
Free base

>  <CAS> (2,939)
2296729-00-3

>  <URL> (2,939)
http://www.selleckchem.com/products/amg510.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,940)
2940

>  <Formula> (2,940)
C26H34F3N7O4S

>  <MolWeight> (2,940)
597.6528696

>  <Cat> (2,940)
S8851

>  <Name> (2,940)
Elexacaftor (VX-445)

>  <Synonyms> (2,940)
N/A

>  <Target> (2,940)
CFTR

>  <Form> (2,940)
Free base

>  <CAS> (2,940)
2216712-66-0

>  <URL> (2,940)
http://www.selleckchem.com/products/elexacaftor.html

$$$$

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M  END
>  <Mol_ID> (2,941)
2941

>  <Formula> (2,941)
C26H34ClN3O4

>  <MolWeight> (2,941)
488.01886

>  <Cat> (2,941)
S8926

>  <Name> (2,941)
Valemetostat (DS-3201)

>  <Synonyms> (2,941)
DS-3201b

>  <Target> (2,941)
EZH1/2

>  <Form> (2,941)
Free base

>  <CAS> (2,941)
1809336-39-7

>  <URL> (2,941)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,942)
2942

>  <Formula> (2,942)
C51H34N6Na6O23S6

>  <MolWeight> (2,942)
1429.17068

>  <Cat> (2,942)
S8942

>  <Name> (2,942)
Suramin sodium salt

>  <Synonyms> (2,942)
Suramin hexasodium salt

>  <Target> (2,942)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (2,942)
Sodium salt

>  <CAS> (2,942)
129-46-4

>  <URL> (2,942)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,943)
2943

>  <Formula> (2,943)
C30H30F2N6O3

>  <MolWeight> (2,943)
560.5944064

>  <Cat> (2,943)
S8955

>  <Name> (2,943)
Sotorasib (AMG510) racemate

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
Ras

>  <Form> (2,943)
Free base

>  <CAS> (2,943)
2252403-56-6

>  <URL> (2,943)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,944)
2944

>  <Formula> (2,944)
C25H26FN3O7S

>  <MolWeight> (2,944)
531.5532432

>  <Cat> (2,944)
S8999

>  <Name> (2,944)
Exatecan Mesylate

>  <Synonyms> (2,944)
DX-8951 Mesylate

>  <Target> (2,944)
Topoisomerase

>  <Form> (2,944)
Mesylate

>  <CAS> (2,944)
169869-90-3

>  <URL> (2,944)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/04022413422D

 51 55  0  0  0  0  0  0  0  0999 V2000
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 42 51  2  0  0  0  0
M  END
>  <Mol_ID> (2,945)
2945

>  <Formula> (2,945)
C34H36F3NO13

>  <MolWeight> (2,945)
723.6437496

>  <Cat> (2,945)
S9522

>  <Name> (2,945)
Valrubicin

>  <Synonyms> (2,945)
AD-32

>  <Target> (2,945)
PKC

>  <Form> (2,945)
Free base

>  <CAS> (2,945)
56124-62-0

>  <URL> (2,945)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/04022413422D

102109  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,946)
2946

>  <Formula> (2,946)
C78H98N4O20

>  <MolWeight> (2,946)
1411.62752

>  <Cat> (2,946)
S9726

>  <Name> (2,946)
Rimiducid (AP1903)

>  <Synonyms> (2,946)
N/A

>  <Target> (2,946)
FKBP

>  <Form> (2,946)
Free base

>  <CAS> (2,946)
195514-63-7

>  <URL> (2,946)
http://www.selleckchem.com/products/rimiducid-ap1903.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,947)
2947

>  <Formula> (2,947)
C164H252N44O55S

>  <MolWeight> (2,947)
3752.08248

>  <Cat> (2,947)
S9935

>  <Name> (2,947)
Teduglutide

>  <Synonyms> (2,947)
ALX-0600, Gattex, Revestive, TAK 633

>  <Target> (2,947)
Glucagon Receptor

>  <Form> (2,947)
Free base

>  <CAS> (2,947)
197922-42-2

>  <URL> (2,947)
http://www.selleckchem.com/products/teduglutide.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,948)
2948

>  <Formula> (2,948)
C17H22N3O4P

>  <MolWeight> (2,948)
363.348041

>  <Cat> (2,948)
E0164

>  <Name> (2,948)
Antazoline Phosphate

>  <Synonyms> (2,948)
N/A

>  <Target> (2,948)
Histamine Receptor

>  <Form> (2,948)
Phosphate

>  <CAS> (2,948)
154-68-7

>  <URL> (2,948)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/04022413422D

 14 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,949)
2949

>  <Formula> (2,949)
C6H13NO6S

>  <MolWeight> (2,949)
227.23552

>  <Cat> (2,949)
E0178

>  <Name> (2,949)
Cysteamine bitartrate

>  <Synonyms> (2,949)
Mercaptamine bitartrate

>  <Target> (2,949)
Others

>  <Form> (2,949)
Bitartrate

>  <CAS> (2,949)
27761-19-9

>  <URL> (2,949)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,950)
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>  <Formula> (2,950)
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>  <MolWeight> (2,950)
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>  <Cat> (2,950)
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>  <Name> (2,950)
Quinupristin

>  <Synonyms> (2,950)
N/A

>  <Target> (2,950)
Others

>  <Form> (2,950)
Free base

>  <CAS> (2,950)
120138-50-3

>  <URL> (2,950)
http://www.selleckchem.com/products/quinupristin.html

$$$$

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M  END
>  <Mol_ID> (2,951)
2951

>  <Formula> (2,951)
C42H72O13

>  <MolWeight> (2,951)
785.01328

>  <Cat> (2,951)
E2438

>  <Name> (2,951)
Ginsenoside Rg3

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
Others

>  <Form> (2,951)
Free base

>  <CAS> (2,951)
11019-45-7

>  <URL> (2,951)
http://www.selleckchem.com/products/ginsenoside-rg3.html

$$$$

csChFnd80/04022413422D

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>  <Mol_ID> (2,952)
2952

>  <Formula> (2,952)
C24H28F3N3O3

>  <MolWeight> (2,952)
463.4926296

>  <Cat> (2,952)
E2665

>  <Name> (2,952)
Tafenoquine

>  <Synonyms> (2,952)
WR 238605

>  <Target> (2,952)
Anti-infection

>  <Form> (2,952)
Free base

>  <CAS> (2,952)
106635-80-7

>  <URL> (2,952)
http://www.selleckchem.com/products/tafenoquine.html

$$$$

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A  106
.
M  END
>  <Mol_ID> (2,953)
2953

>  <Formula> (2,953)
C74H99ClN14O16R

>  <MolWeight> (2,953)
1476.11506

>  <Cat> (2,953)
P1005

>  <Name> (2,953)
Abarelix Acetate

>  <Synonyms> (2,953)
Ac-D-2-Nal-D-4-Cl-Phe-D-3-Pal-Ser-N-Me-Tyr-D-Asn-Leu-Lys(ipr)-Pro-D-Ala-NH2

>  <Target> (2,953)
Others

>  <Form> (2,953)
Acetate

>  <CAS> (2,953)
785804-17-3

>  <URL> (2,953)
http://www.selleckchem.com/peptide/abarelix-acetate.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,954)
2954

>  <Formula> (2,954)
C49H62N10O16S3

>  <MolWeight> (2,954)
1143.26898

>  <Cat> (2,954)
P1032

>  <Name> (2,954)
CCK Octapeptide (Sincalide)

>  <Synonyms> (2,954)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (2,954)
Others

>  <Form> (2,954)
Free base

>  <CAS> (2,954)
25126-32-3

>  <URL> (2,954)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/04022413422D

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106108  2  0  0  0  0
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107108  1  0  0  0  0
108110  1  0  0  0  0
109111  2  0  0  0  0
110112  2  0  0  0  0
111112  1  0  0  0  0
113114  1  0  0  0  0
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114116  2  0  0  0  0
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M  END
>  <Mol_ID> (2,955)
2955

>  <Formula> (2,955)
C84H121ClN18O17

>  <MolWeight> (2,955)
1690.42294

>  <Cat> (2,955)
P1069

>  <Name> (2,955)
Ganirelix acetate (Antagon)

>  <Synonyms> (2,955)
Orgalutran

>  <Target> (2,955)
Others

>  <Form> (2,955)
Diacetate

>  <CAS> (2,955)
123246-29-7

>  <URL> (2,955)
http://www.selleckchem.com/peptide/ganirelix-acetate-antagon.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,956)
2956

>  <Formula> (2,956)
C59H79N15O21S6

>  <MolWeight> (2,956)
1526.73646

>  <Cat> (2,956)
P1109

>  <Name> (2,956)
Linaclotide

>  <Target> (2,956)
Others

>  <Form> (2,956)
Free base

>  <CAS> (2,956)
851199-59-2

>  <URL> (2,956)
http://www.selleckchem.com/products/linaclotide.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,957)
2957

>  <Formula> (2,957)
C36H53N7O6

>  <MolWeight> (2,957)
679.84932

>  <Cat> (2,957)
P1151

>  <Name> (2,957)
Difelikefalin

>  <Target> (2,957)
Opioid Receptor

>  <Form> (2,957)
Free base

>  <CAS> (2,957)
1024828-77-0

>  <URL> (2,957)
http://www.selleckchem.com/products/difelikefalin.html

$$$$

csChFnd80/04022413422D

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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (2,958)
2958

>  <Formula> (2,958)
C31H43N3Na10O49S8

>  <MolWeight> (2,958)
1728.08152

>  <Cat> (2,958)
S3736

>  <Name> (2,958)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (2,958)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (2,958)
Factor Xa

>  <Form> (2,958)
Sodium salt

>  <CAS> (2,958)
114870-03-0

>  <URL> (2,958)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,959)
2959

>  <Formula> (2,959)
C10H13NO3

>  <MolWeight> (2,959)
195.21512

>  <Cat> (2,959)
S5797

>  <Name> (2,959)
Metyrosine

>  <Synonyms> (2,959)
¦Á-Methyltyrosine

>  <Target> (2,959)
Hydroxylase

>  <Form> (2,959)
Free base

>  <CAS> (2,959)
672-87-7

>  <URL> (2,959)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/04022413422D

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M  END
>  <Mol_ID> (2,960)
2960

>  <Formula> (2,960)
C74H100ClN17O18

>  <MolWeight> (2,960)
1551.1419

>  <Cat> (2,960)
P1019

>  <Name> (2,960)
Cetrorelix Acetate

>  <Synonyms> (2,960)
Ac-3-(2-naphthyl)-D-Ala-4-Chloro-D-Phe-3(3-pyridyl)-D-Ala-Ser-Tyr-D-Cit-Leu-Arg-Pro-D-Ala-NH2

>  <Target> (2,960)
GNRH Receptor

>  <Form> (2,960)
Acetate

>  <CAS> (2,960)
130143-01-0

>  <URL> (2,960)
http://www.selleckchem.com/peptide/cetrorelix-acetate.html

$$$$

csChFnd80/04022413422D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,961)
2961

>  <Formula> (2,961)
C18H24N2O4S

>  <MolWeight> (2,961)
364.45916

>  <Cat> (2,961)
S9464

>  <Name> (2,961)
Tranylcypromine Sulfate

>  <Synonyms> (2,961)
Parnate

>  <Target> (2,961)
MAO

>  <Form> (2,961)
Sulfate

>  <CAS> (2,961)
13492-01-8

>  <URL> (2,961)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/04022413422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.0366    7.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    8.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    6.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4291    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 13  5  1  1  0  0  0
 14  8  1  1  0  0  0
  9 15  2  0  0  0  0
 23 10  1  1  0  0  0
 11 24  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  6  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  6  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,962)
2962

>  <Formula> (2,962)
C25H32O4

>  <MolWeight> (2,962)
396.51918

>  <Cat> (2,962)
E0742

>  <Name> (2,962)
Melengestrol Acetate

>  <Target> (2,962)
CYP450

>  <Form> (2,962)
Acetate

>  <CAS> (2,962)
2919-66-6

>  <URL> (2,962)
http://www.selleckchem.com/products/melengestrol-acetate.html

$$$$
(-)-Menthone
csChFnd80/04022413422D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  7  2  0  0  0  0
  6  1  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (2,963)
2963

>  <Formula> (2,963)
C10H18O

>  <MolWeight> (2,963)
154.24932

>  <Cat> (2,963)
E4118

>  <Name> (2,963)
(-)-Menthone

>  <Synonyms> (2,963)
(-)-Menthone

>  <Target> (2,963)
Others

>  <Form> (2,963)
free base

>  <CAS> (2,963)
14073-97-3

>  <URL> (2,963)
https://www.selleckchem.com/products/-menthone.html

$$$$
Menthol
csChFnd80/04022413422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,964)
2964

>  <Formula> (2,964)
C10H20O

>  <MolWeight> (2,964)
156.2652

>  <Cat> (2,964)
E4112

>  <Name> (2,964)
Menthol

>  <Synonyms> (2,964)
Menthyl alcohol

>  <Target> (2,964)
Others

>  <Form> (2,964)
free base

>  <CAS> (2,964)
1490-04-6

>  <URL> (2,964)
https://www.selleckchem.com/products/menthol.html

$$$$
Tyramine hydrochloride
csChFnd80/04022413422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,965)
2965

>  <Formula> (2,965)
C8H12ClNO

>  <MolWeight> (2,965)
173.63998

>  <Cat> (2,965)
E4029

>  <Name> (2,965)
Tyramine hydrochloride

>  <Synonyms> (2,965)
Tyramine hydrochloride

>  <Target> (2,965)
Others

>  <Form> (2,965)
hydrochloride

>  <CAS> (2,965)
60-19-5

>  <URL> (2,965)
https://www.selleckchem.com/products/tyramine-hydrochloride.html

$$$$
2-Methyl-1-[5,6,7,8-tetrahydro-4-[(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-...
csChFnd80/04022413422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3523    7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8163    6.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8342    8.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427    4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031    7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249    2.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,966)
2966

>  <Formula> (2,966)
C24H24N6O

>  <MolWeight> (2,966)
412.48696

>  <Cat> (2,966)
S9865

>  <Name> (2,966)
CB-5339

>  <Target> (2,966)
p97

>  <Form> (2,966)
Free base

>  <CAS> (2,966)
1863952-15-1

>  <URL> (2,966)
https://www.selleckchem.com/products/cb-5339.html

$$$$
Dobutamine hydrochloride
csChFnd80/04022413422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.1600    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.8747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7800    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,967)
2968

>  <Formula> (2,967)
C18H24ClNO3

>  <MolWeight> (2,967)
337.84106

>  <Cat> (2,967)
S1423

>  <Name> (2,967)
Dobutamine HCl

>  <Synonyms> (2,967)
Dobutrex

>  <Target> (2,967)
Adrenergic Receptor

>  <Form> (2,967)
Hydrochloride

>  <CAS> (2,967)
49745-95-1

>  <URL> (2,967)
https://www.selleckchem.com/products/Dobutamine-hydrochloride.html

$$$$
Pasireotide
csChFnd80/04022413422D

 78 85  0  0  1  0  0  0  0  0999 V2000
   16.1700   12.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   11.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2510   15.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846   14.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9183   15.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846   12.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2521   14.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5857   15.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9194   14.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   12.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   11.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    7.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   15.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   13.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500   12.4216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9400   13.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5104   14.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7563   12.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   11.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   15.0891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9174   14.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2500    9.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   15.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    8.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8600   13.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   13.7553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1700    7.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   12.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    7.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3200   11.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    9.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3200    8.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   17.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   17.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   19.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   19.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   20.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   20.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   13.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   13.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0035    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1481    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8279    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   17.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   17.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1552   11.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 29  2  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 35  2  0  0  0  0
 12 36  2  0  0  0  0
 13 57  1  0  0  0  0
 14 63  1  0  0  0  0
 15 41  2  0  0  0  0
 16 42  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 78  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30  3  1  1  0  0  0
 30 33  1  0  0  0  0
 31  4  1  6  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 51  1  1  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 13  1  1  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 14  1  6  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 17  1  1  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 62  2  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 64 66  1  0  0  0  0
 64 67  2  0  0  0  0
 65 68  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  2  0  0  0  0
 67 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 71  2  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  2  0  0  0  0
 76 77  1  0  0  0  0
M  END
>  <Mol_ID> (2,968)
2969

>  <Formula> (2,968)
C58H66N10O9

>  <MolWeight> (2,968)
1047.20624

>  <Cat> (2,968)
P1127

>  <Name> (2,968)
Pasireotide

>  <Synonyms> (2,968)
SOM230

>  <Target> (2,968)
SSTR

>  <Form> (2,968)
Free base

>  <CAS> (2,968)
396091-73-9

>  <URL> (2,968)
https://www.selleckchem.com/products/pasireotide.html

$$$$
(-)-Isoproterenol hydrochloride
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.1600    5.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9300    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,969)
2970

>  <Formula> (2,969)
C11H18ClNO3

>  <MolWeight> (2,969)
247.71852

>  <Cat> (2,969)
E2901

>  <Name> (2,969)
(-)-Isoproterenol hydrochloride

>  <Target> (2,969)
Adrenergic Receptor

>  <Form> (2,969)
Hydrochloride

>  <CAS> (2,969)
5984-95-2

>  <URL> (2,969)
https://www.selleckchem.com/products/---isoproterenol-hydrochloride.html

$$$$
Sodium bicarbonate
csChFnd80/04022413422D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
2971

>  <Formula> (2,970)
CH2NaO3

>  <MolWeight> (2,970)
85.01455

>  <Cat> (2,970)
E2895

>  <Name> (2,970)
Sodium Bicarbonate

>  <Synonyms> (2,970)
Armex Blast Media Flow Formula XL, BI-CF 40E, BI-H 40E, Bakeshure 180, Sodium Hydrogen Carbonate, Sodium hydrogen carbonate

>  <Target> (2,970)
Others

>  <Form> (2,970)
Bicarbonate

>  <CAS> (2,970)
144-55-8

>  <URL> (2,970)
https://www.selleckchem.com/products/sodium-bicarbonate.html

$$$$
Methylnaltrexone bromide
csChFnd80/04022413422D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.7059    4.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0655    5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    5.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9289    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    5.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9287    4.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9047    7.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    8.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088    6.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    5.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014    8.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    8.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    9.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    6.9428    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.2386    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    9.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    7.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103    6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    5.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  1  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  1  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  6  0  0  0
 14 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,971)
2972

>  <Formula> (2,971)
C21H26BrNO4

>  <MolWeight> (2,971)
436.33944

>  <Cat> (2,971)
E2880

>  <Name> (2,971)
methylnaltrexone bromide

>  <Target> (2,971)
Opioid Receptor

>  <Form> (2,971)
Bromide

>  <CAS> (2,971)
73232-52-7

>  <URL> (2,971)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$
Iothalamate sodium
csChFnd80/04022413422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,972)
2973

>  <Formula> (2,972)
C11H9I3N2NaO4

>  <MolWeight> (2,972)
636.90334

>  <Cat> (2,972)
E2878

>  <Name> (2,972)
iothalamate sodium

>  <Target> (2,972)
Others

>  <Form> (2,972)
Sodium

>  <CAS> (2,972)
1225-20-3

>  <URL> (2,972)
https://www.selleckchem.com/products/iothalamate-sodium.html

$$$$
Pemafibrate
csChFnd80/04022413422D

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.6685    6.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   13.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   15.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   15.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    9.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,973)
2974

>  <Formula> (2,973)
C28H30N2O6

>  <MolWeight> (2,973)
490.5476

>  <Cat> (2,973)
E2876

>  <Name> (2,973)
pemafibrate

>  <Synonyms> (2,973)
K-877

>  <Target> (2,973)
PPAR

>  <Form> (2,973)
free base

>  <CAS> (2,973)
848259-27-8

>  <URL> (2,973)
https://www.selleckchem.com/products/pemafibrate.html

$$$$
Levobunolol hydrochloride
csChFnd80/04022413422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,974)
2975

>  <Formula> (2,974)
C17H26ClNO3

>  <MolWeight> (2,974)
327.84624

>  <Cat> (2,974)
E2875

>  <Name> (2,974)
Levobunolol(l-Bunolol) hydrochloride

>  <Target> (2,974)
Adrenergic Receptor

>  <Form> (2,974)
hydrochloride

>  <CAS> (2,974)
27912-14-7 

>  <URL> (2,974)
https://www.selleckchem.com/products/levobunolol-l-bunolol-hydrochloride.html

$$$$
445458-19-5.mol
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8556    0.7812    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3430   -1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.4449    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -0.0331   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0331    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20  5  1  6  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,975)
2976

>  <Formula> (2,975)
C22H32BrNO5

>  <MolWeight> (2,975)
470.39718

>  <Cat> (2,975)
E2874

>  <Name> (2,975)
Sofpironium bromide

>  <Synonyms> (2,975)
BBI 4000

>  <Target> (2,975)
AChR

>  <Form> (2,975)
bromide

>  <CAS> (2,975)
1628106-94-4

>  <URL> (2,975)
https://www.selleckchem.com/products/sofpironium-bromide.html

$$$$
Laropiprant
csChFnd80/04022413422D

 29 32  0  0  1  0  0  0  0  0999 V2000
    5.8586    3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    1.3336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8431    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    6.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    8.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    7.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1295    4.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    4.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    5.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8117    6.9972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8195    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5895    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    5.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
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  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 23  1  0  0  0  0
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 16 20  1  0  0  0  0
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 18  6  1  1  0  0  0
 18 22  1  0  0  0  0
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 20 23  2  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,976)
2977

>  <Formula> (2,976)
C21H19ClFNO4S

>  <MolWeight> (2,976)
435.8962632

>  <Cat> (2,976)
E2873

>  <Name> (2,976)
Laropiprant

>  <Target> (2,976)
Prostaglandin Receptor

>  <Form> (2,976)
free base

>  <CAS> (2,976)
571170-77-9

>  <URL> (2,976)
https://www.selleckchem.com/products/laropiprant.html

$$$$
Clocortolone pivalate
csChFnd80/04022413422D

 36 39  0  0  1  0  0  0  0  0999 V2000
    4.2458    5.7090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    5.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    8.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491    8.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122    9.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    9.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   10.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071   11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4618    9.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4425   12.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3831   13.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3718   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021    6.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4668    4.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6673    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4668    6.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3720    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 34  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 18 35  1  1  0  0  0
 19  1  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  6  0  0  0
 21 26  1  0  0  0  0
 22  2  1  1  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23  3  1  1  0  0  0
 23 29  1  0  0  0  0
 24  4  1  1  0  0  0
 24 29  1  0  0  0  0
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 25 31  1  0  0  0  0
 26  5  1  6  0  0  0
 26 27  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  2  0  0  0  0
 30  6  1  1  0  0  0
 30 31  1  0  0  0  0
 31 16  1  6  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,977)
2978

>  <Formula> (2,977)
C27H36ClFO5

>  <MolWeight> (2,977)
495.0231432

>  <Cat> (2,977)
E2872

>  <Name> (2,977)
Clocortolone Pivalate

>  <Target> (2,977)
Others

>  <Form> (2,977)
free base

>  <CAS> (2,977)
34097-16-0

>  <URL> (2,977)
https://www.selleckchem.com/products/clocortolone-pivalate.html

$$$$
Trovafloxacin mesylate
csChFnd80/04022413422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.3100   13.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   15.2894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834   12.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    9.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   11.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   13.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9300    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   12.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6098   13.3921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9434   12.6221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2361   14.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2361   10.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  1  0  0  0
 30  8  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,978)
2979

>  <Formula> (2,978)
C21H19F3N4O6S

>  <MolWeight> (2,978)
512.4589696

>  <Cat> (2,978)
E2871

>  <Name> (2,978)
Trovafloxacin Mesylate

>  <Target> (2,978)
TRP Channel

>  <Form> (2,978)
Mesylate

>  <CAS> (2,978)
147059-75-4

>  <URL> (2,978)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$
Î²-Propiolactone
csChFnd80/04022413422D

  5  5  0  0  0  0  0  0  0  0999 V2000
    3.7179    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,979)
2980

>  <Formula> (2,979)
C3H4O2

>  <MolWeight> (2,979)
72.06266

>  <Cat> (2,979)
E2869

>  <Name> (2,979)
Propiolactone

>  <Target> (2,979)
Others

>  <Form> (2,979)
lactone 

>  <CAS> (2,979)
57-57-8

>  <URL> (2,979)
https://www.selleckchem.com/products/propiolactone.html

$$$$
Sodium tetradecyl sulfate
csChFnd80/04022413422D

 20 18  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.8737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,980)
2981

>  <Formula> (2,980)
C14H30NaO4S

>  <MolWeight> (2,980)
317.44037

>  <Cat> (2,980)
E2866

>  <Name> (2,980)
Sodium?tetradecyl sulfate

>  <Target> (2,980)
Others

>  <Form> (2,980)
sulfate

>  <CAS> (2,980)
1191-50-0 

>  <URL> (2,980)
https://www.selleckchem.com/products/sodium-tetradecyl-sulfate.html

$$$$
Digitonin
csChFnd80/04022413422D

 91101  0  0  1  0  0  0  0  0999 V2000
   26.3505   10.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0467    9.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2962    5.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2224   12.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5570    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   15.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (2,981)
Digitonin

>  <Target> (2,981)
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>  <Form> (2,981)
free base

>  <CAS> (2,981)
11024-24-1

>  <URL> (2,981)
https://www.selleckchem.com/products/digitonin.html

$$$$
DPCPX
csChFnd80/04022413422D

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2983

>  <Formula> (2,982)
C16H24N4O2

>  <MolWeight> (2,982)
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>  <Cat> (2,982)
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>  <Name> (2,982)
DPCPX

>  <Synonyms> (2,982)
PD 116948

>  <Target> (2,982)
Others

>  <Form> (2,982)
free base

>  <CAS> (2,982)
102146-07-6

>  <URL> (2,982)
https://www.selleckchem.com/products/dpcpx.html

$$$$
4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic ...
csChFnd80/04022413422D

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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,983)
2984

>  <Formula> (2,983)
C24H26N2O2

>  <MolWeight> (2,983)
374.47544

>  <Cat> (2,983)
E0359

>  <Name> (2,983)
Evocalcet

>  <Synonyms> (2,983)
KHK7580

>  <Target> (2,983)
CaSR

>  <Form> (2,983)
free base

>  <CAS> (2,983)
870964-67-3

>  <URL> (2,983)
https://www.selleckchem.com/products/evocalcet.html

$$$$
Cariprazine hydrochloride
csChFnd80/04022413422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.6674    6.1600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    8.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23  4  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,984)
2985

>  <Formula> (2,984)
C21H33Cl3N4O

>  <MolWeight> (2,984)
463.87192

>  <Cat> (2,984)
S7236

>  <Name> (2,984)
Cariprazine hydrochloride

>  <Synonyms> (2,984)
RGH188 hydrochloride

>  <Target> (2,984)
Dopamine Receptor

>  <Form> (2,984)
Hydrochloride

>  <CAS> (2,984)
1083076-69-0

>  <URL> (2,984)
https://www.selleckchem.com/products/cariprazine-rgh-188.html

$$$$
Acetrizoic acid
csChFnd80/04022413422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.6684    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,985)
2986

>  <Formula> (2,985)
C9H6I3NO3

>  <MolWeight> (2,985)
556.86225

>  <Cat> (2,985)
E4478

>  <Name> (2,985)
Acetrizoic acid

>  <Target> (2,985)
Others

>  <Form> (2,985)
Acid

>  <CAS> (2,985)
85-36-9

>  <URL> (2,985)
https://www.selleckchem.com/products/acetrizoic-acid.html

$$$$
1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido...
csChFnd80/04022413422D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4626    7.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    4.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    3.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3771    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.8732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521    5.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    4.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9226    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    6.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,986)
2987

>  <Formula> (2,986)
C24H28FN3O

>  <MolWeight> (2,986)
393.4970232

>  <Cat> (2,986)
E4477

>  <Name> (2,986)
Lumateperone

>  <Synonyms> (2,986)
ITI-007

>  <Target> (2,986)
5-HT Receptor

>  <Form> (2,986)
Free base

>  <CAS> (2,986)
313368-91-1

>  <URL> (2,986)
https://www.selleckchem.com/products/lumateperone.html

$$$$
Urea, Nâ²-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethyl-1-piperazinyl)p..
csChFnd80/04022413422D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6685    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3403   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730   10.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.5400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,987)
2988

>  <Formula> (2,987)
C26H34Cl2N7O7P

>  <MolWeight> (2,987)
658.470621

>  <Cat> (2,987)
E4474

>  <Name> (2,987)
Infigratinib Phosphate

>  <Synonyms> (2,987)
NVP-BGJ398 phosphate

>  <Target> (2,987)
FGFR

>  <Form> (2,987)
Phosphate 

>  <CAS> (2,987)
1310746-10-1

>  <URL> (2,987)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$
Clavulanic acid
csChFnd80/04022413422D

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.5316    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    3.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    2.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5914    5.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    4.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    6.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,988)
2989

>  <Formula> (2,988)
C8H9NO5

>  <MolWeight> (2,988)
199.16076

>  <Cat> (2,988)
E4472

>  <Name> (2,988)
Clavulanic acid

>  <Target> (2,988)
¦Â-lactamase

>  <Form> (2,988)
Acid

>  <CAS> (2,988)
58001-44-8

>  <URL> (2,988)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$
Potassium chloride
csChFnd80/04022413422D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,989)
2990

>  <Formula> (2,989)
ClK

>  <MolWeight> (2,989)
74.5513

>  <Cat> (2,989)
E4470

>  <Name> (2,989)
Potassium Chloride

>  <Target> (2,989)
Others

>  <Form> (2,989)
Chloride 

>  <CAS> (2,989)
7447-40-7

>  <URL> (2,989)
https://www.selleckchem.com/products/potassium-chloride.html

$$$$
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)met...
csChFnd80/04022413422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3172    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    7.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   10.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880    5.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6520    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1328    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22  8  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,990)
2991

>  <Formula> (2,990)
C19H17F2N3NaO5

>  <MolWeight> (2,990)
428.3419564

>  <Cat> (2,990)
E4468

>  <Name> (2,990)
Cabotegravir Sodium

>  <Synonyms> (2,990)
GSK-1265744 sodium

>  <Target> (2,990)
Integrase

>  <Form> (2,990)
Sodium

>  <CAS> (2,990)
1051375-13-3

>  <URL> (2,990)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$
Temozolomide acid
csChFnd80/04022413422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2708    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,991)
2992

>  <Formula> (2,991)
C6H5N5O3

>  <MolWeight> (2,991)
195.1356

>  <Cat> (2,991)
E4467

>  <Name> (2,991)
Temozolomide Acid

>  <Target> (2,991)
Others

>  <Form> (2,991)
Acid

>  <CAS> (2,991)
113942-30-6

>  <URL> (2,991)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$
Saquinavir mesylate
csChFnd80/04022413422D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   12.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,992)
2993

>  <Formula> (2,992)
C39H54N6O8S

>  <MolWeight> (2,992)
766.94646

>  <Cat> (2,992)
E4466

>  <Name> (2,992)
Saquinavir Mesylate

>  <Synonyms> (2,992)
Ro 31-8959/003

>  <Target> (2,992)
HIV Protease

>  <Form> (2,992)
Mesylate 

>  <CAS> (2,992)
149845-06-7

>  <URL> (2,992)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Water-d2
csChFnd80/04022413422D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  ISO  1   2   2
M  ISO  1   3   2
M  END
>  <Mol_ID> (2,993)
2994

>  <Formula> (2,993)
D2O

>  <MolWeight> (2,993)
20.027603556

>  <Cat> (2,993)
E4041

>  <Name> (2,993)
Deuterium oxide

>  <Synonyms> (2,993)
D2O, heavy water

>  <Target> (2,993)
Other

>  <Form> (2,993)
Free base

>  <CAS> (2,993)
7789-20-0

>  <URL> (2,993)
https://www.selleckchem.com/products/deuterium-oxide.html

$$$$
Ammonium sulfate
csChFnd80/04022413422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.5400    3.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,994)
2995

>  <Formula> (2,994)
H5NO4S

>  <MolWeight> (2,994)
115.109

>  <Cat> (2,994)
E4018

>  <Name> (2,994)
Ammonium sulfate

>  <Synonyms> (2,994)
Mascagnite

>  <Target> (2,994)
Others

>  <Form> (2,994)
Sulfate

>  <CAS> (2,994)
7783-20-2

>  <URL> (2,994)
https://www.selleckchem.com/products/ammonium-sulfate.html

$$$$
Calcium chloride, dihydrate
csChFnd80/04022413422D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.5400    1.5400    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,995)
2996

>  <Formula> (2,995)
CaCl2H2O

>  <MolWeight> (2,995)
128.99928

>  <Cat> (2,995)
E4017

>  <Name> (2,995)
Calcium chloride dihydrate

>  <Target> (2,995)
Other

>  <Form> (2,995)
Salt

>  <CAS> (2,995)
10035-04-8

>  <URL> (2,995)
https://www.selleckchem.com/products/calcium-chloride-dihydrate.html

$$$$
L-Dopa methyl ester hydrochloride
csChFnd80/04022413422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.1600    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,996)
2997

>  <Formula> (2,996)
C10H14ClNO4

>  <MolWeight> (2,996)
247.67546

>  <Cat> (2,996)
E4010

>  <Name> (2,996)
L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride

>  <Synonyms> (2,996)
Melevodopa hydrochloride

>  <Target> (2,996)
Others

>  <Form> (2,996)
Ester

>  <CAS> (2,996)
1421-65-4

>  <URL> (2,996)
https://www.selleckchem.com/products/l-3,4-dihydroxyphenylalanine-methyl-ester-hydrochloride.ht

$$$$
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioa...
csChFnd80/04022413422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.1601    8.0573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9019    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2346    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,997)
2998

>  <Formula> (2,997)
C12H17NO9

>  <MolWeight> (2,997)
319.26468

>  <Cat> (2,997)
E2964

>  <Name> (2,997)
Norepinephrine tartrate

>  <Target> (2,997)
Adrenergic Receptor

>  <Form> (2,997)
potassium

>  <CAS> (2,997)
3414-63-9

>  <URL> (2,997)
https://www.selleckchem.com/products/norepinephrine-tartrate.html

$$$$
Toluidine Blue O
csChFnd80/04022413422D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.6697    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,998)
2999

>  <Formula> (2,998)
C15H16ClN3S

>  <MolWeight> (2,998)
305.82564

>  <Cat> (2,998)
E2958

>  <Name> (2,998)
Toluidine Blue O

>  <Synonyms> (2,998)
Toluidine Blue

>  <Target> (2,998)
Others

>  <Form> (2,998)
chloride salt

>  <CAS> (2,998)
92-31-9

>  <URL> (2,998)
https://www.selleckchem.com/products/toluidine-blue-o.html

$$$$
(-)-Norepinephrine hydrochloride
csChFnd80/04022413422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9302    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,999)
3000

>  <Formula> (2,999)
C8H12ClNO3

>  <MolWeight> (2,999)
205.63878

>  <Cat> (2,999)
E2944

>  <Name> (2,999)
Norepinephrine hydrochloride

>  <Synonyms> (2,999)
Levarterenol; L-Noradrenaline

>  <Target> (2,999)
Adrenergic Receptor

>  <Form> (2,999)
Hydrochloride

>  <CAS> (2,999)
329-56-6

>  <URL> (2,999)
https://www.selleckchem.com/products/norepinephrine-hydrochloride.html

$$$$
Palovarotene
csChFnd80/04022413422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   10.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5370    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    9.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    6.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,000)
3001

>  <Formula> (3,000)
C27H30N2O2

>  <MolWeight> (3,000)
414.5393

>  <Cat> (3,000)
E1445

>  <Name> (3,000)
Palovarotene

>  <Synonyms> (3,000)
R 667, Ro 3300074

>  <Target> (3,000)
Retinoid Receptor

>  <Form> (3,000)
Free base

>  <CAS> (3,000)
410528-02-8

>  <URL> (3,000)
https://www.selleckchem.com/products/palovarotene.html

$$$$
Fluspirilene
csChFnd80/04022413422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.4954    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    9.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    5.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    9.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,001)
3002

>  <Formula> (3,001)
C29H31F2N3O

>  <MolWeight> (3,001)
475.5727464

>  <Cat> (3,001)
E1410

>  <Name> (3,001)
Fluspirilene

>  <Synonyms> (3,001)
R 6218, Redeptin

>  <Target> (3,001)
Calcium Channel

>  <Form> (3,001)
free base

>  <CAS> (3,001)
1841-19-6

>  <URL> (3,001)
https://www.selleckchem.com/products/fluspirilene.html

$$$$
Ubrogepant
csChFnd80/04022413422D

 40 45  0  0  0  0  0  0  0  0999 V2000
   13.0042   11.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    2.1037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9877    8.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3946    7.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5808    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8267    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1486   10.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4251    9.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8705    6.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551   10.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9314    8.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3768    6.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6201    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29  3  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 34  1  0  0  0  0
 34 11  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,002)
3003

>  <Formula> (3,002)
C29H26F3N5O3

>  <MolWeight> (3,002)
549.5436496

>  <Cat> (3,002)
E1280

>  <Name> (3,002)
Ubrogepant

>  <Synonyms> (3,002)
MK-1602

>  <Target> (3,002)
CGRP Receptor

>  <Form> (3,002)
Free base

>  <CAS> (3,002)
1374248-77-7

>  <URL> (3,002)
https://www.selleckchem.com/products/ubrogepant.html

$$$$
[(8R)-5,6-Dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo[...
csChFnd80/04022413422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.6200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    7.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9604    7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    3.0929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572    4.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    2.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6272    3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11  1  1  6  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,003)
3004

>  <Formula> (3,003)
C16H15FN6OS

>  <MolWeight> (3,003)
358.3933032

>  <Cat> (3,003)
E0109

>  <Name> (3,003)
Fezolinetant

>  <Synonyms> (3,003)
ESN-364

>  <Target> (3,003)
Neurokinin Receptor

>  <Form> (3,003)
peptide

>  <CAS> (3,003)
1629229-37-3

>  <URL> (3,003)
https://www.selleckchem.com/products/fezolinetant.html

$$$$
>  <Mol_ID> (3,004)
3005

>  <Cat> (3,004)
E2970

>  <Name> (3,004)
Gramicidin

>  <Target> (3,004)
Bacterial

>  <Form> (3,004)
Free base

>  <CAS> (3,004)
1405-97-6

>  <URL> (3,004)
https://www.selleckchem.com/products/gramicidin.html

$$$$
>  <Mol_ID> (3,005)
3006

>  <Cat> (3,005)
E4013

>  <Name> (3,005)
Melanin

>  <Target> (3,005)
Others

>  <Form> (3,005)
Polymer 

>  <CAS> (3,005)
8049-97-6

>  <URL> (3,005)
https://www.selleckchem.com/products/melanin.html

$$$$
